N-cyclopropyl-N-[4-[4-[[1-(4-nitrobenzoyl)piperidin-4-yl]amino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide

C29H32N6O4 — CID 154633600

About N-cyclopropyl-N-[4-[4-[[1-(4-nitrobenzoyl)piperidin-4-yl]amino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide

N-cyclopropyl-N-[4-[4-[[1-(4-nitrobenzoyl)piperidin-4-yl]amino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide (PubChem CID 154633600) has the molecular formula C29H32N6O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is N-cyclopropyl-N-[4-[4-[[1-(4-nitrobenzoyl)piperidin-4-yl]amino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[4-[4-[[1-(4-nitrobenzoyl)piperidin-4-yl]amino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
• PubChem CID: 154633600
• Molecular Formula: C29H32N6O4
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.25
• IUPAC Name: N-cyclopropyl-N-[4-[4-[[1-(4-nitrobenzoyl)piperidin-4-yl]amino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
• SMILES: O=CN(c1cc(C2=CCC(NC3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)CC2)c2cc[nH]c2n1)C1CC1
• InChI: InChI=1S/C29H32N6O4/c36-18-34(23-9-10-23)27-17-26(25-11-14-30-28(25)32-27)19-1-5-21(6-2-19)31-22-12-15-33(16-13-22)29(37)20-3-7-24(8-4-20)35(38)39/h1,3-4,7-8,11,14,17-18,21-23,31H,2,5-6,9-10,12-13,15-16H2,(H,30,32)
• InChIKey: WBFRNLJDKLRTLO-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 124.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[4-[4-[[1-(4-nitrobenzoyl)piperidin-4-yl]amino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?

The IUPAC name of N-cyclopropyl-N-[4-[4-[[1-(4-nitrobenzoyl)piperidin-4-yl]amino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide (CID 154633600) is N-cyclopropyl-N-[4-[4-[[1-(4-nitrobenzoyl)piperidin-4-yl]amino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide.

What is the SMILES notation for N-cyclopropyl-N-[4-[4-[[1-(4-nitrobenzoyl)piperidin-4-yl]amino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?

The canonical SMILES for N-cyclopropyl-N-[4-[4-[[1-(4-nitrobenzoyl)piperidin-4-yl]amino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide is O=CN(c1cc(C2=CCC(NC3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)CC2)c2cc[nH]c2n1)C1CC1.

What is the InChIKey of N-cyclopropyl-N-[4-[4-[[1-(4-nitrobenzoyl)piperidin-4-yl]amino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?

The InChIKey is WBFRNLJDKLRTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4/c36-18-34(23-9-10-23)27-17-26(25-11-14-30-28(25)32-27)19-1-5-21(6-2-19)31-22-12-15-33(16-13-22)29(37)20-3-7-24(8-4-20)35(38)39/h1,3-4,7-8,11,14,17-18,21-23,31H,2,5-6,9-10,12-13,15-16H2,(H,30,32).

What are the key properties of N-cyclopropyl-N-[4-[4-[[1-(4-nitrobenzoyl)piperidin-4-yl]amino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?

N-cyclopropyl-N-[4-[4-[[1-(4-nitrobenzoyl)piperidin-4-yl]amino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide has a molecular weight of 528.61 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[4-[4-[[1-(4-nitrobenzoyl)piperidin-4-yl]amino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide is sourced from PubChem (CID 154633600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).