N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-5-(prop-2-enoylamino)pyridine-2-carboxamide;N-[(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]-3-(prop-2-enoylamino)cyclobutane-1-carboxamide;N-[(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]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide

C94H98N18O10 — CID 159049060

About N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-5-(prop-2-enoylamino)pyridine-2-carboxamide;N-[(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]-3-(prop-2-enoylamino)cyclobutane-1-carboxamide;N-[(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]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide

N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-5-(prop-2-enoylamino)pyridine-2-carboxamide;N-[(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]-3-(prop-2-enoylamino)cyclobutane-1-carboxamide;N-[(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]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide (PubChem CID 159049060) has the molecular formula C94H98N18O10 and a molecular weight of 1639.93 g/mol. Its IUPAC name is N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-5-(prop-2-enoylamino)pyridine-2-carboxamide;N-[(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]-3-(prop-2-enoylamino)cyclobutane-1-carboxamide;N-[(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]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-5-(prop-2-enoylamino)pyridine-2-carboxamide;N-[(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]-3-(prop-2-enoylamino)cyclobutane-1-carboxamide;N-[(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]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide
• PubChem CID: 159049060
• Molecular Formula: C94H98N18O10
• Molecular Weight: 1639.93 g/mol
• Exact Mass: 1638.77
• IUPAC Name: N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-5-(prop-2-enoylamino)pyridine-2-carboxamide;N-[(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]-3-(prop-2-enoylamino)cyclobutane-1-carboxamide;N-[(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]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide
• SMILES: C=CC(=O)NC1CC(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)C1.C=CC(=O)NC1CCC(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)C1.C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C/COC3)nc1
• InChI: InChI=1S/C32H36N6O3.C31H28N6O4.C31H34N6O3/c1-3-30(39)34-25-11-10-24(18-25)31(40)35-26-16-22-17-27(20-26)36-32-33-13-12-29(37-32)23-8-7-9-28(19-23)41-15-6-4-5-14-38(2)21-22;1-2-29(38)34-23-9-10-28(33-19-23)30(39)35-24-15-21-16-25(18-24)36-31-32-12-11-27(37-31)22-7-6-8-26(17-22)41-14-5-3-4-13-40-20-21;1-3-29(38)33-26-16-23(17-26)30(39)34-24-14-21-15-25(19-24)35-31-32-11-10-28(36-31)22-8-7-9-27(18-22)40-13-6-4-5-12-37(2)20-21/h3-5,7-9,12-13,16-17,19-20,24-25H,1,6,10-11,14-15,18,21H2,2H3,(H,34,39)(H,35,40)(H,33,36,37);2-4,6-12,15-19H,1,5,13-14,20H2,(H,34,38)(H,35,39)(H,32,36,37);3-5,7-11,14-15,18-19,23,26H,1,6,12-13,16-17,20H2,2H3,(H,33,38)(H,34,39)(H,32,35,36)/b5-4-;4-3+;5-4-
• InChIKey: JXAKGMWYARDZDS-YBPRBQSKSA-N
• XLogP: 15.26
• TPSA: 344.32 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1639.93
LogP ≤ 5	15.26
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-5-(prop-2-enoylamino)pyridine-2-carboxamide;N-[(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]-3-(prop-2-enoylamino)cyclobutane-1-carboxamide;N-[(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]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide?

The IUPAC name of N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-5-(prop-2-enoylamino)pyridine-2-carboxamide;N-[(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]-3-(prop-2-enoylamino)cyclobutane-1-carboxamide;N-[(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]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide (CID 159049060) is N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-5-(prop-2-enoylamino)pyridine-2-carboxamide;N-[(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]-3-(prop-2-enoylamino)cyclobutane-1-carboxamide;N-[(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]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide.

What is the SMILES notation for N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-5-(prop-2-enoylamino)pyridine-2-carboxamide;N-[(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]-3-(prop-2-enoylamino)cyclobutane-1-carboxamide;N-[(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]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide?

The canonical SMILES for N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-5-(prop-2-enoylamino)pyridine-2-carboxamide;N-[(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]-3-(prop-2-enoylamino)cyclobutane-1-carboxamide;N-[(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]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide is C=CC(=O)NC1CC(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)C1.C=CC(=O)NC1CCC(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)C1.C=CC(=O)Nc1ccc(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C/COC3)nc1.

What is the InChIKey of N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-5-(prop-2-enoylamino)pyridine-2-carboxamide;N-[(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]-3-(prop-2-enoylamino)cyclobutane-1-carboxamide;N-[(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]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide?

The InChIKey is JXAKGMWYARDZDS-YBPRBQSKSA-N. The full InChI is InChI=1S/C32H36N6O3.C31H28N6O4.C31H34N6O3/c1-3-30(39)34-25-11-10-24(18-25)31(40)35-26-16-22-17-27(20-26)36-32-33-13-12-29(37-32)23-8-7-9-28(19-23)41-15-6-4-5-14-38(2)21-22;1-2-29(38)34-23-9-10-28(33-19-23)30(39)35-24-15-21-16-25(18-24)36-31-32-12-11-27(37-31)22-7-6-8-26(17-22)41-14-5-3-4-13-40-20-21;1-3-29(38)33-26-16-23(17-26)30(39)34-24-14-21-15-25(19-24)35-31-32-11-10-28(36-31)22-8-7-9-27(18-22)40-13-6-4-5-12-37(2)20-21/h3-5,7-9,12-13,16-17,19-20,24-25H,1,6,10-11,14-15,18,21H2,2H3,(H,34,39)(H,35,40)(H,33,36,37);2-4,6-12,15-19H,1,5,13-14,20H2,(H,34,38)(H,35,39)(H,32,36,37);3-5,7-11,14-15,18-19,23,26H,1,6,12-13,16-17,20H2,2H3,(H,33,38)(H,34,39)(H,32,35,36)/b5-4-;4-3+;5-4-.

What are the key properties of N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-5-(prop-2-enoylamino)pyridine-2-carboxamide;N-[(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]-3-(prop-2-enoylamino)cyclobutane-1-carboxamide;N-[(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]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide?

N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-5-(prop-2-enoylamino)pyridine-2-carboxamide;N-[(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]-3-(prop-2-enoylamino)cyclobutane-1-carboxamide;N-[(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]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide has a molecular weight of 1639.93 g/mol, XLogP of 15.26, 12 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(16E)-14,20-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-5-(prop-2-enoylamino)pyridine-2-carboxamide;N-[(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]-3-(prop-2-enoylamino)cyclobutane-1-carboxamide;N-[(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]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide is sourced from PubChem (CID 159049060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).