4-[[(Z)-N'-(4-cyclopentyl-1,2-dimethyl-7-oxo-5,6-dihydro-1,4-diazepin-3-yl)-N-methylidenecarbamimidoyl]amino]-3-methoxy-N-(3-morpholin-4-ylpropyl)benzamide

C29H43N7O4 — CID 25006767

About 4-[[(Z)-N'-(4-cyclopentyl-1,2-dimethyl-7-oxo-5,6-dihydro-1,4-diazepin-3-yl)-N-methylidenecarbamimidoyl]amino]-3-methoxy-N-(3-morpholin-4-ylpropyl)benzamide

4-[[(Z)-N'-(4-cyclopentyl-1,2-dimethyl-7-oxo-5,6-dihydro-1,4-diazepin-3-yl)-N-methylidenecarbamimidoyl]amino]-3-methoxy-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 25006767) has the molecular formula C29H43N7O4 and a molecular weight of 553.71 g/mol. Its IUPAC name is 4-[[(Z)-N'-(4-cyclopentyl-1,2-dimethyl-7-oxo-5,6-dihydro-1,4-diazepin-3-yl)-N-methylidenecarbamimidoyl]amino]-3-methoxy-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-[[(Z)-N'-(4-cyclopentyl-1,2-dimethyl-7-oxo-5,6-dihydro-1,4-diazepin-3-yl)-N-methylidenecarbamimidoyl]amino]-3-methoxy-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 25006767
• Molecular Formula: C29H43N7O4
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.34
• IUPAC Name: 4-[[(Z)-N'-(4-cyclopentyl-1,2-dimethyl-7-oxo-5,6-dihydro-1,4-diazepin-3-yl)-N-methylidenecarbamimidoyl]amino]-3-methoxy-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: C=N/C(=N\C1=C(C)N(C)C(=O)CCN1C1CCCC1)Nc1ccc(C(=O)NCCCN2CCOCC2)cc1OC
• InChI: InChI=1S/C29H43N7O4/c1-21-27(36(23-8-5-6-9-23)15-12-26(37)34(21)3)33-29(30-2)32-24-11-10-22(20-25(24)39-4)28(38)31-13-7-14-35-16-18-40-19-17-35/h10-11,20,23H,2,5-9,12-19H2,1,3-4H3,(H,31,38)(H,32,33)
• InChIKey: WSCSQWGSOWFOCK-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 111.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-N'-(4-cyclopentyl-1,2-dimethyl-7-oxo-5,6-dihydro-1,4-diazepin-3-yl)-N-methylidenecarbamimidoyl]amino]-3-methoxy-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of 4-[[(Z)-N'-(4-cyclopentyl-1,2-dimethyl-7-oxo-5,6-dihydro-1,4-diazepin-3-yl)-N-methylidenecarbamimidoyl]amino]-3-methoxy-N-(3-morpholin-4-ylpropyl)benzamide (CID 25006767) is 4-[[(Z)-N'-(4-cyclopentyl-1,2-dimethyl-7-oxo-5,6-dihydro-1,4-diazepin-3-yl)-N-methylidenecarbamimidoyl]amino]-3-methoxy-N-(3-morpholin-4-ylpropyl)benzamide.

What is the SMILES notation for 4-[[(Z)-N'-(4-cyclopentyl-1,2-dimethyl-7-oxo-5,6-dihydro-1,4-diazepin-3-yl)-N-methylidenecarbamimidoyl]amino]-3-methoxy-N-(3-morpholin-4-ylpropyl)benzamide?

The canonical SMILES for 4-[[(Z)-N'-(4-cyclopentyl-1,2-dimethyl-7-oxo-5,6-dihydro-1,4-diazepin-3-yl)-N-methylidenecarbamimidoyl]amino]-3-methoxy-N-(3-morpholin-4-ylpropyl)benzamide is C=N/C(=N\C1=C(C)N(C)C(=O)CCN1C1CCCC1)Nc1ccc(C(=O)NCCCN2CCOCC2)cc1OC.

What is the InChIKey of 4-[[(Z)-N'-(4-cyclopentyl-1,2-dimethyl-7-oxo-5,6-dihydro-1,4-diazepin-3-yl)-N-methylidenecarbamimidoyl]amino]-3-methoxy-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is WSCSQWGSOWFOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N7O4/c1-21-27(36(23-8-5-6-9-23)15-12-26(37)34(21)3)33-29(30-2)32-24-11-10-22(20-25(24)39-4)28(38)31-13-7-14-35-16-18-40-19-17-35/h10-11,20,23H,2,5-9,12-19H2,1,3-4H3,(H,31,38)(H,32,33).

What are the key properties of 4-[[(Z)-N'-(4-cyclopentyl-1,2-dimethyl-7-oxo-5,6-dihydro-1,4-diazepin-3-yl)-N-methylidenecarbamimidoyl]amino]-3-methoxy-N-(3-morpholin-4-ylpropyl)benzamide?

4-[[(Z)-N'-(4-cyclopentyl-1,2-dimethyl-7-oxo-5,6-dihydro-1,4-diazepin-3-yl)-N-methylidenecarbamimidoyl]amino]-3-methoxy-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 553.71 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(Z)-N'-(4-cyclopentyl-1,2-dimethyl-7-oxo-5,6-dihydro-1,4-diazepin-3-yl)-N-methylidenecarbamimidoyl]amino]-3-methoxy-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 25006767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).