5-[2-[2-(2-cyanophenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide

C46H51N11O7S — CID 163272481

About 5-[2-[2-(2-cyanophenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide

5-[2-[2-(2-cyanophenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide (PubChem CID 163272481) has the molecular formula C46H51N11O7S and a molecular weight of 902.05 g/mol. Its IUPAC name is 5-[2-[2-(2-cyanophenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[2-(2-cyanophenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide
• PubChem CID: 163272481
• Molecular Formula: C46H51N11O7S
• Molecular Weight: 902.05 g/mol
• Exact Mass: 901.37
• IUPAC Name: 5-[2-[2-(2-cyanophenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide
• SMILES: CN1CCN(C[C@H]2COc3cc(S(=O)(=O)NC(=O)c4ncc(N5CCC6(CC5)CC(N5CCCC5c5ccccc5C#N)C6)cc4Oc4cnc5[nH]ccc5c4)cc([N+](=O)[O-])c3N2)CC1
• InChI: InChI=1S/C46H51N11O7S/c1-53-15-17-54(18-16-53)28-32-29-63-40-22-36(21-39(57(59)60)42(40)51-32)65(61,62)52-45(58)43-41(64-35-19-30-8-11-48-44(30)50-27-35)20-33(26-49-43)55-13-9-46(10-14-55)23-34(24-46)56-12-4-7-38(56)37-6-3-2-5-31(37)25-47/h2-3,5-6,8,11,19-22,26-27,32,34,38,51H,4,7,9-10,12-18,23-24,28-29H2,1H3,(H,48,50)(H,52,58)/t32-,38?/m0/s1
• InChIKey: LGCNUCMZBCYHOR-MDYKADOQSA-N
• XLogP: 5.66
• TPSA: 215.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.05
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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 5-[2-[2-(2-cyanophenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide?

The IUPAC name of 5-[2-[2-(2-cyanophenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide (CID 163272481) is 5-[2-[2-(2-cyanophenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide.

What is the SMILES notation for 5-[2-[2-(2-cyanophenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide?

The canonical SMILES for 5-[2-[2-(2-cyanophenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide is CN1CCN(C[C@H]2COc3cc(S(=O)(=O)NC(=O)c4ncc(N5CCC6(CC5)CC(N5CCCC5c5ccccc5C#N)C6)cc4Oc4cnc5[nH]ccc5c4)cc([N+](=O)[O-])c3N2)CC1.

What is the InChIKey of 5-[2-[2-(2-cyanophenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide?

The InChIKey is LGCNUCMZBCYHOR-MDYKADOQSA-N. The full InChI is InChI=1S/C46H51N11O7S/c1-53-15-17-54(18-16-53)28-32-29-63-40-22-36(21-39(57(59)60)42(40)51-32)65(61,62)52-45(58)43-41(64-35-19-30-8-11-48-44(30)50-27-35)20-33(26-49-43)55-13-9-46(10-14-55)23-34(24-46)56-12-4-7-38(56)37-6-3-2-5-31(37)25-47/h2-3,5-6,8,11,19-22,26-27,32,34,38,51H,4,7,9-10,12-18,23-24,28-29H2,1H3,(H,48,50)(H,52,58)/t32-,38?/m0/s1.

What are the key properties of 5-[2-[2-(2-cyanophenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide?

5-[2-[2-(2-cyanophenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide has a molecular weight of 902.05 g/mol, XLogP of 5.66, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-(2-cyanophenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)pyridine-2-carboxamide is sourced from PubChem (CID 163272481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).