N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

C51H61N7O8S — CID 168761004

About N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 168761004) has the molecular formula C51H61N7O8S and a molecular weight of 932.16 g/mol. Its IUPAC name is N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

Molecular Properties

• Compound Name: N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 168761004
• Molecular Formula: C51H61N7O8S
• Molecular Weight: 932.16 g/mol
• Exact Mass: 931.43
• IUPAC Name: N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• SMILES: Cc1c[nH]c2ncc(Oc3cc(N4CCC5(CC4)CC(N4CCC[C@H]4c4ccccc4C(C)C)C5)ccc3C(=O)NS(=O)(=O)c3cc4c(c([N+](=O)[O-])c3)N[C@@H](C3CCC(C)(O)CC3)CO4)cc12
• InChI: InChI=1S/C51H61N7O8S/c1-31(2)38-8-5-6-9-39(38)43-10-7-19-57(43)35-26-51(27-35)17-20-56(21-18-51)34-11-12-40(45(22-34)66-36-23-41-32(3)28-52-48(41)53-29-36)49(59)55-67(63,64)37-24-44(58(61)62)47-46(25-37)65-30-42(54-47)33-13-15-50(4,60)16-14-33/h5-6,8-9,11-12,22-25,28-29,31,33,35,42-43,54,60H,7,10,13-21,26-27,30H2,1-4H3,(H,52,53)(H,55,59)/t33?,42-,43+,50?/m1/s1
• InChIKey: WFENWSJOZCTHKJ-RQEAMYQSSA-N
• XLogP: 9.51
• TPSA: 192.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.16
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The IUPAC name of N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (CID 168761004) is N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

What is the SMILES notation for N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The canonical SMILES for N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is Cc1c[nH]c2ncc(Oc3cc(N4CCC5(CC4)CC(N4CCC[C@H]4c4ccccc4C(C)C)C5)ccc3C(=O)NS(=O)(=O)c3cc4c(c([N+](=O)[O-])c3)N[C@@H](C3CCC(C)(O)CC3)CO4)cc12.

What is the InChIKey of N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The InChIKey is WFENWSJOZCTHKJ-RQEAMYQSSA-N. The full InChI is InChI=1S/C51H61N7O8S/c1-31(2)38-8-5-6-9-39(38)43-10-7-19-57(43)35-26-51(27-35)17-20-56(21-18-51)34-11-12-40(45(22-34)66-36-23-41-32(3)28-52-48(41)53-29-36)49(59)55-67(63,64)37-24-44(58(61)62)47-46(25-37)65-30-42(54-47)33-13-15-50(4,60)16-14-33/h5-6,8-9,11-12,22-25,28-29,31,33,35,42-43,54,60H,7,10,13-21,26-27,30H2,1-4H3,(H,52,53)(H,55,59)/t33?,42-,43+,50?/m1/s1.

What are the key properties of N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 932.16 g/mol, XLogP of 9.51, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S)-3-(4-hydroxy-4-methylcyclohexyl)-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 168761004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).