1-[3-[methyl-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]prop-2-en-1-one

C69H86N14O4 — CID 158924000

IUPAC1-[3-[methyl-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(N(C)CCNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)C1.CC#CC(=O)N1CCCC(N(C)CCNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)C1
InChIInChI=1S/C35H43N7O2.C34H43N7O2/c1-4-10-34(43)42-18-9-12-31(26-42)41(3)19-16-36-29-21-27-22-30(24-29)38-35-37-15-14-33(39-35)28-11-8-13-32(23-28)44-20-7-5-6-17-40(2)25-27;1-4-33(42)41-17-9-11-30(25-41)40(3)18-15-35-28-20-26-21-29(23-28)37-34-36-14-13-32(38-34)27-10-8-12-31(22-27)43-19-7-5-6-16-39(2)24-26/h5-6,8,11,13-15,21-24,31,36H,7,9,12,16-20,25-26H2,1-3H3,(H,37,38,39);4-6,8,10,12-14,20-23,30,35H,1,7,9,11,15-19,24-25H2,2-3H3,(H,36,37,38)/b2*6-5-
InChIKeyJIEUTMZHMSRXRW-NHEMYYLISA-N
MW1175.54 g/mol
LogP10.19
Rot. Bonds11

About 1-[3-[methyl-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]prop-2-en-1-one

1-[3-[methyl-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 158924000) has the molecular formula C69H86N14O4 and a molecular weight of 1175.54 g/mol. Its IUPAC name is 1-[3-[methyl-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[methyl-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID158924000
Molecular FormulaC69H86N14O4
Molecular Weight1175.54 g/mol
Exact Mass1174.70
IUPAC Name1-[3-[methyl-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(N(C)CCNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)C1.CC#CC(=O)N1CCCC(N(C)CCNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)C1
InChIInChI=1S/C35H43N7O2.C34H43N7O2/c1-4-10-34(43)42-18-9-12-31(26-42)41(3)19-16-36-29-21-27-22-30(24-29)38-35-37-15-14-33(39-35)28-11-8-13-32(23-28)44-20-7-5-6-17-40(2)25-27;1-4-33(42)41-17-9-11-30(25-41)40(3)18-15-35-28-20-26-21-29(23-28)37-34-36-14-13-32(38-34)27-10-8-12-31(22-27)43-19-7-5-6-16-39(2)24-26/h5-6,8,11,13-15,21-24,31,36H,7,9,12,16-20,25-26H2,1-3H3,(H,37,38,39);4-6,8,10,12-14,20-23,30,35H,1,7,9,11,15-19,24-25H2,2-3H3,(H,36,37,38)/b2*6-5-
InChIKeyJIEUTMZHMSRXRW-NHEMYYLISA-N
XLogP10.19
TPSA171.72 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001175.54
LogP ≤ 510.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[3-[methyl-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[methyl-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[methyl-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]prop-2-en-1-one (CID 158924000) is 1-[3-[methyl-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[methyl-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[methyl-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(N(C)CCNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)C1.CC#CC(=O)N1CCCC(N(C)CCNc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)C1.
What is the InChIKey of 1-[3-[methyl-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is JIEUTMZHMSRXRW-NHEMYYLISA-N. The full InChI is InChI=1S/C35H43N7O2.C34H43N7O2/c1-4-10-34(43)42-18-9-12-31(26-42)41(3)19-16-36-29-21-27-22-30(24-29)38-35-37-15-14-33(39-35)28-11-8-13-32(23-28)44-20-7-5-6-17-40(2)25-27;1-4-33(42)41-17-9-11-30(25-41)40(3)18-15-35-28-20-26-21-29(23-28)37-34-36-14-13-32(38-34)27-10-8-12-31(22-27)43-19-7-5-6-16-39(2)24-26/h5-6,8,11,13-15,21-24,31,36H,7,9,12,16-20,25-26H2,1-3H3,(H,37,38,39);4-6,8,10,12-14,20-23,30,35H,1,7,9,11,15-19,24-25H2,2-3H3,(H,36,37,38)/b2*6-5-.
What are the key properties of 1-[3-[methyl-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[3-[methyl-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 1175.54 g/mol, XLogP of 10.19, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[methyl-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]but-2-yn-1-one;1-[3-[methyl-[2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]amino]ethyl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158924000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).