N-[2-(dimethylamino)ethyl]-6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-11-carboxamide;10-(4-methylpiperazine-1-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one;10-(morpholine-4-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one;6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxamide;11-(3-piperidin-1-ylpropyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one

C125H143N27O15S5 — CID 158924137

About N-[2-(dimethylamino)ethyl]-6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-11-carboxamide;10-(4-methylpiperazine-1-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one;10-(morpholine-4-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one;6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxamide;11-(3-piperidin-1-ylpropyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one

N-[2-(dimethylamino)ethyl]-6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-11-carboxamide;10-(4-methylpiperazine-1-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one;10-(morpholine-4-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one;6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxamide;11-(3-piperidin-1-ylpropyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one (PubChem CID 158924137) has the molecular formula C125H143N27O15S5 and a molecular weight of 2424.03 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-11-carboxamide;10-(4-methylpiperazine-1-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one;10-(morpholine-4-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one;6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxamide;11-(3-piperidin-1-ylpropyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-11-carboxamide;10-(4-methylpiperazine-1-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one;10-(morpholine-4-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one;6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxamide;11-(3-piperidin-1-ylpropyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one
• PubChem CID: 158924137
• Molecular Formula: C125H143N27O15S5
• Molecular Weight: 2424.03 g/mol
• Exact Mass: 2421.99
• IUPAC Name: N-[2-(dimethylamino)ethyl]-6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-11-carboxamide;10-(4-methylpiperazine-1-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one;10-(morpholine-4-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one;6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxamide;11-(3-piperidin-1-ylpropyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one
• SMILES: CN(C)CCNC(=O)c1ccc2c(c1)OCCCCCNc1cc(ccn1)-c1nc(cs1)C(=O)N2.CN1CCN(C(=O)c2ccc3c(c2)NC(=O)c2csc(n2)-c2ccnc(c2)NCCCCCO3)CC1.NC(=O)c1ccc2c(c1)NC(=O)c1csc(n1)-c1ccnc(c1)NCCCCCO2.O=C1Nc2cc(C(=O)N3CCOCC3)ccc2OCCCCCNc2cc(ccn2)-c2nc1cs2.O=C1Nc2ccc(CCCN3CCCCC3)cc2OCCCCCNc2cc(ccn2)-c2nc1cs2
• InChI: InChI=1S/C28H35N5O2S.C26H30N6O3S.C25H30N6O3S.C25H27N5O4S.C21H21N5O3S/c34-27-24-20-36-28(32-24)22-11-13-30-26(19-22)29-12-3-1-6-17-35-25-18-21(9-10-23(25)31-27)8-7-16-33-14-4-2-5-15-33;1-31-10-12-32(13-11-31)26(34)19-5-6-22-20(15-19)29-24(33)21-17-36-25(30-21)18-7-9-28-23(16-18)27-8-3-2-4-14-35-22;1-31(2)12-11-28-23(32)17-6-7-19-21(14-17)34-13-5-3-4-9-26-22-15-18(8-10-27-22)25-30-20(16-35-25)24(33)29-19;31-23-20-16-35-24(29-20)17-6-8-27-22(15-17)26-7-2-1-3-11-34-21-5-4-18(14-19(21)28-23)25(32)30-9-12-33-13-10-30;22-19(27)13-4-5-17-15(10-13)25-20(28)16-12-30-21(26-16)14-6-8-24-18(11-14)23-7-2-1-3-9-29-17/h9-11,13,18-20H,1-8,12,14-17H2,(H,29,30)(H,31,34);5-7,9,15-17H,2-4,8,10-14H2,1H3,(H,27,28)(H,29,33);6-8,10,14-16H,3-5,9,11-13H2,1-2H3,(H,26,27)(H,28,32)(H,29,33);4-6,8,14-16H,1-3,7,9-13H2,(H,26,27)(H,28,31);4-6,8,10-12H,1-3,7,9H2,(H2,22,27)(H,23,24)(H,25,28)
• InChIKey: JIFFRDCNWYWJBJ-UHFFFAOYSA-N
• XLogP: 20.83
• TPSA: 512.46 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 38
• Rotatable Bonds: 11
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2424.03
LogP ≤ 5	20.83
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-11-carboxamide;10-(4-methylpiperazine-1-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one;10-(morpholine-4-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one;6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxamide;11-(3-piperidin-1-ylpropyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one?

The IUPAC name of N-[2-(dimethylamino)ethyl]-6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-11-carboxamide;10-(4-methylpiperazine-1-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one;10-(morpholine-4-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one;6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxamide;11-(3-piperidin-1-ylpropyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one (CID 158924137) is N-[2-(dimethylamino)ethyl]-6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-11-carboxamide;10-(4-methylpiperazine-1-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one;10-(morpholine-4-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one;6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxamide;11-(3-piperidin-1-ylpropyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-11-carboxamide;10-(4-methylpiperazine-1-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one;10-(morpholine-4-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one;6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxamide;11-(3-piperidin-1-ylpropyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-11-carboxamide;10-(4-methylpiperazine-1-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one;10-(morpholine-4-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one;6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxamide;11-(3-piperidin-1-ylpropyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one is CN(C)CCNC(=O)c1ccc2c(c1)OCCCCCNc1cc(ccn1)-c1nc(cs1)C(=O)N2.CN1CCN(C(=O)c2ccc3c(c2)NC(=O)c2csc(n2)-c2ccnc(c2)NCCCCCO3)CC1.NC(=O)c1ccc2c(c1)NC(=O)c1csc(n1)-c1ccnc(c1)NCCCCCO2.O=C1Nc2cc(C(=O)N3CCOCC3)ccc2OCCCCCNc2cc(ccn2)-c2nc1cs2.O=C1Nc2ccc(CCCN3CCCCC3)cc2OCCCCCNc2cc(ccn2)-c2nc1cs2.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-11-carboxamide;10-(4-methylpiperazine-1-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one;10-(morpholine-4-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one;6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxamide;11-(3-piperidin-1-ylpropyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one?

The InChIKey is JIFFRDCNWYWJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2S.C26H30N6O3S.C25H30N6O3S.C25H27N5O4S.C21H21N5O3S/c34-27-24-20-36-28(32-24)22-11-13-30-26(19-22)29-12-3-1-6-17-35-25-18-21(9-10-23(25)31-27)8-7-16-33-14-4-2-5-15-33;1-31-10-12-32(13-11-31)26(34)19-5-6-22-20(15-19)29-24(33)21-17-36-25(30-21)18-7-9-28-23(16-18)27-8-3-2-4-14-35-22;1-31(2)12-11-28-23(32)17-6-7-19-21(14-17)34-13-5-3-4-9-26-22-15-18(8-10-27-22)25-30-20(16-35-25)24(33)29-19;31-23-20-16-35-24(29-20)17-6-8-27-22(15-17)26-7-2-1-3-11-34-21-5-4-18(14-19(21)28-23)25(32)30-9-12-33-13-10-30;22-19(27)13-4-5-17-15(10-13)25-20(28)16-12-30-21(26-16)14-6-8-24-18(11-14)23-7-2-1-3-9-29-17/h9-11,13,18-20H,1-8,12,14-17H2,(H,29,30)(H,31,34);5-7,9,15-17H,2-4,8,10-14H2,1H3,(H,27,28)(H,29,33);6-8,10,14-16H,3-5,9,11-13H2,1-2H3,(H,26,27)(H,28,32)(H,29,33);4-6,8,14-16H,1-3,7,9-13H2,(H,26,27)(H,28,31);4-6,8,10-12H,1-3,7,9H2,(H2,22,27)(H,23,24)(H,25,28).

What are the key properties of N-[2-(dimethylamino)ethyl]-6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-11-carboxamide;10-(4-methylpiperazine-1-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one;10-(morpholine-4-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one;6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxamide;11-(3-piperidin-1-ylpropyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one?

N-[2-(dimethylamino)ethyl]-6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-11-carboxamide;10-(4-methylpiperazine-1-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one;10-(morpholine-4-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one;6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxamide;11-(3-piperidin-1-ylpropyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one has a molecular weight of 2424.03 g/mol, XLogP of 20.83, 11 rotatable bonds, 12 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-11-carboxamide;10-(4-methylpiperazine-1-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one;10-(morpholine-4-carbonyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one;6-oxo-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaene-10-carboxamide;11-(3-piperidin-1-ylpropyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one is sourced from PubChem (CID 158924137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).