4-[(9-cyclohexyl-7-ethenyl-5,7-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-piperidin-3-ylbenzamide

C30H41N7O3 — CID 68990603

About 4-[(9-cyclohexyl-7-ethenyl-5,7-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-piperidin-3-ylbenzamide

4-[(9-cyclohexyl-7-ethenyl-5,7-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-piperidin-3-ylbenzamide (PubChem CID 68990603) has the molecular formula C30H41N7O3 and a molecular weight of 547.70 g/mol. Its IUPAC name is 4-[(9-cyclohexyl-7-ethenyl-5,7-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-piperidin-3-ylbenzamide.

Molecular Properties

• Compound Name: 4-[(9-cyclohexyl-7-ethenyl-5,7-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-piperidin-3-ylbenzamide
• PubChem CID: 68990603
• Molecular Formula: C30H41N7O3
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.33
• IUPAC Name: 4-[(9-cyclohexyl-7-ethenyl-5,7-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-piperidin-3-ylbenzamide
• SMILES: C=CC1(C)CN(C2CCCCC2)c2nc(Nc3ccc(C(=O)NC4CCCNC4)cc3OC)ncc2N(C)C1=O
• InChI: InChI=1S/C30H41N7O3/c1-5-30(2)19-37(22-11-7-6-8-12-22)26-24(36(3)28(30)39)18-32-29(35-26)34-23-14-13-20(16-25(23)40-4)27(38)33-21-10-9-15-31-17-21/h5,13-14,16,18,21-22,31H,1,6-12,15,17,19H2,2-4H3,(H,33,38)(H,32,34,35)
• InChIKey: XXAUUSAJWUYQNA-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 111.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(9-cyclohexyl-7-ethenyl-5,7-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-piperidin-3-ylbenzamide?

The IUPAC name of 4-[(9-cyclohexyl-7-ethenyl-5,7-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-piperidin-3-ylbenzamide (CID 68990603) is 4-[(9-cyclohexyl-7-ethenyl-5,7-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-piperidin-3-ylbenzamide.

What is the SMILES notation for 4-[(9-cyclohexyl-7-ethenyl-5,7-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-piperidin-3-ylbenzamide?

The canonical SMILES for 4-[(9-cyclohexyl-7-ethenyl-5,7-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-piperidin-3-ylbenzamide is C=CC1(C)CN(C2CCCCC2)c2nc(Nc3ccc(C(=O)NC4CCCNC4)cc3OC)ncc2N(C)C1=O.

What is the InChIKey of 4-[(9-cyclohexyl-7-ethenyl-5,7-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-piperidin-3-ylbenzamide?

The InChIKey is XXAUUSAJWUYQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7O3/c1-5-30(2)19-37(22-11-7-6-8-12-22)26-24(36(3)28(30)39)18-32-29(35-26)34-23-14-13-20(16-25(23)40-4)27(38)33-21-10-9-15-31-17-21/h5,13-14,16,18,21-22,31H,1,6-12,15,17,19H2,2-4H3,(H,33,38)(H,32,34,35).

What are the key properties of 4-[(9-cyclohexyl-7-ethenyl-5,7-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-piperidin-3-ylbenzamide?

4-[(9-cyclohexyl-7-ethenyl-5,7-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-piperidin-3-ylbenzamide has a molecular weight of 547.70 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(9-cyclohexyl-7-ethenyl-5,7-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-piperidin-3-ylbenzamide is sourced from PubChem (CID 68990603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).