1-but-2-ynoyl-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]azetidine-3-carboxamide

C31H32N6O3 — CID 134166195

About 1-but-2-ynoyl-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]azetidine-3-carboxamide

1-but-2-ynoyl-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]azetidine-3-carboxamide (PubChem CID 134166195) has the molecular formula C31H32N6O3 and a molecular weight of 536.64 g/mol. Its IUPAC name is 1-but-2-ynoyl-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]azetidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-but-2-ynoyl-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]azetidine-3-carboxamide
• PubChem CID: 134166195
• Molecular Formula: C31H32N6O3
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.25
• IUPAC Name: 1-but-2-ynoyl-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]azetidine-3-carboxamide
• SMILES: CC#CC(=O)N1CC(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)C1
• InChI: InChI=1S/C31H32N6O3/c1-3-8-29(38)37-20-24(21-37)30(39)33-25-15-22-16-26(18-25)34-31-32-12-11-28(35-31)23-9-7-10-27(17-23)40-14-6-4-5-13-36(2)19-22/h4-5,7,9-12,15-18,24H,6,13-14,19-21H2,1-2H3,(H,33,39)(H,32,34,35)/b5-4-
• InChIKey: ZMMJOQZMXHWYOL-PLNGDYQASA-N
• XLogP: 4.08
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynoyl-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]azetidine-3-carboxamide?

The IUPAC name of 1-but-2-ynoyl-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]azetidine-3-carboxamide (CID 134166195) is 1-but-2-ynoyl-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]azetidine-3-carboxamide.

What is the SMILES notation for 1-but-2-ynoyl-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]azetidine-3-carboxamide?

The canonical SMILES for 1-but-2-ynoyl-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]azetidine-3-carboxamide is CC#CC(=O)N1CC(C(=O)Nc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/C=C\CN(C)C3)C1.

What is the InChIKey of 1-but-2-ynoyl-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]azetidine-3-carboxamide?

The InChIKey is ZMMJOQZMXHWYOL-PLNGDYQASA-N. The full InChI is InChI=1S/C31H32N6O3/c1-3-8-29(38)37-20-24(21-37)30(39)33-25-15-22-16-26(18-25)34-31-32-12-11-28(35-31)23-9-7-10-27(17-23)40-14-6-4-5-13-36(2)19-22/h4-5,7,9-12,15-18,24H,6,13-14,19-21H2,1-2H3,(H,33,39)(H,32,34,35)/b5-4-.

What are the key properties of 1-but-2-ynoyl-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]azetidine-3-carboxamide?

1-but-2-ynoyl-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]azetidine-3-carboxamide has a molecular weight of 536.64 g/mol, XLogP of 4.08, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-but-2-ynoyl-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]azetidine-3-carboxamide is sourced from PubChem (CID 134166195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).