6-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide

C30H34N6O7S — CID 67194651

About 6-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide

6-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide (PubChem CID 67194651) has the molecular formula C30H34N6O7S and a molecular weight of 622.70 g/mol. Its IUPAC name is 6-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide
• PubChem CID: 67194651
• Molecular Formula: C30H34N6O7S
• Molecular Weight: 622.70 g/mol
• Exact Mass: 622.22
• IUPAC Name: 6-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide
• SMILES: NC(=O)C1C=CC=CC1(Oc1cnc2[nH]ccc2c1)S(=O)(=O)c1ccc(NC2CCC(N3CCOCC3)CC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C30H34N6O7S/c31-28(37)25-3-1-2-11-30(25,43-23-17-20-10-12-32-29(20)33-19-23)44(40,41)24-8-9-26(27(18-24)36(38)39)34-21-4-6-22(7-5-21)35-13-15-42-16-14-35/h1-3,8-12,17-19,21-22,25,34H,4-7,13-16H2,(H2,31,37)(H,32,33)
• InChIKey: GLXXJESBUZNKEM-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 182.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.70
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 6-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide?

The IUPAC name of 6-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide (CID 67194651) is 6-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide.

What is the SMILES notation for 6-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide?

The canonical SMILES for 6-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide is NC(=O)C1C=CC=CC1(Oc1cnc2[nH]ccc2c1)S(=O)(=O)c1ccc(NC2CCC(N3CCOCC3)CC2)c([N+](=O)[O-])c1.

What is the InChIKey of 6-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide?

The InChIKey is GLXXJESBUZNKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O7S/c31-28(37)25-3-1-2-11-30(25,43-23-17-20-10-12-32-29(20)33-19-23)44(40,41)24-8-9-26(27(18-24)36(38)39)34-21-4-6-22(7-5-21)35-13-15-42-16-14-35/h1-3,8-12,17-19,21-22,25,34H,4-7,13-16H2,(H2,31,37)(H,32,33).

What are the key properties of 6-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide?

6-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 622.70 g/mol, XLogP of 3.30, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 67194651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).