N-[1-[4-[(3S)-3-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide

C33H44N6O3 — CID 162115149

About N-[1-[4-[(3S)-3-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide

N-[1-[4-[(3S)-3-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide (PubChem CID 162115149) has the molecular formula C33H44N6O3 and a molecular weight of 572.75 g/mol. Its IUPAC name is N-[1-[4-[(3S)-3-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide.

Molecular Properties

• Compound Name: N-[1-[4-[(3S)-3-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide
• PubChem CID: 162115149
• Molecular Formula: C33H44N6O3
• Molecular Weight: 572.75 g/mol
• Exact Mass: 572.35
• IUPAC Name: N-[1-[4-[(3S)-3-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide
• SMILES: C[C@H]1CN(C(=O)C2CCC(N3/C(=N/C(=O)c4ccccc4)Cc4cnc(OCCN5CCCCC5)cc43)CC2)CCN1
• InChI: InChI=1S/C33H44N6O3/c1-24-23-38(17-14-34-24)33(41)26-10-12-28(13-11-26)39-29-21-31(42-19-18-37-15-6-3-7-16-37)35-22-27(29)20-30(39)36-32(40)25-8-4-2-5-9-25/h2,4-5,8-9,21-22,24,26,28,34H,3,6-7,10-20,23H2,1H3/b36-30+/t24-,26?,28?/m0/s1
• InChIKey: ZGQZSIGGOCVVJS-CWTXOBICSA-N
• XLogP: 3.93
• TPSA: 90.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.75
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(3S)-3-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide?

The IUPAC name of N-[1-[4-[(3S)-3-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide (CID 162115149) is N-[1-[4-[(3S)-3-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide.

What is the SMILES notation for N-[1-[4-[(3S)-3-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide?

The canonical SMILES for N-[1-[4-[(3S)-3-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide is C[C@H]1CN(C(=O)C2CCC(N3/C(=N/C(=O)c4ccccc4)Cc4cnc(OCCN5CCCCC5)cc43)CC2)CCN1.

What is the InChIKey of N-[1-[4-[(3S)-3-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide?

The InChIKey is ZGQZSIGGOCVVJS-CWTXOBICSA-N. The full InChI is InChI=1S/C33H44N6O3/c1-24-23-38(17-14-34-24)33(41)26-10-12-28(13-11-26)39-29-21-31(42-19-18-37-15-6-3-7-16-37)35-22-27(29)20-30(39)36-32(40)25-8-4-2-5-9-25/h2,4-5,8-9,21-22,24,26,28,34H,3,6-7,10-20,23H2,1H3/b36-30+/t24-,26?,28?/m0/s1.

What are the key properties of N-[1-[4-[(3S)-3-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide?

N-[1-[4-[(3S)-3-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide has a molecular weight of 572.75 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[(3S)-3-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide is sourced from PubChem (CID 162115149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).