2-[(3R,7S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

C52H62N8O9S — CID 174234799

About 2-[(3R,7S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

2-[(3R,7S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 174234799) has the molecular formula C52H62N8O9S and a molecular weight of 975.18 g/mol. Its IUPAC name is 2-[(3R,7S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

Molecular Properties

• Compound Name: 2-[(3R,7S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 174234799
• Molecular Formula: C52H62N8O9S
• Molecular Weight: 975.18 g/mol
• Exact Mass: 974.44
• IUPAC Name: 2-[(3R,7S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• SMILES: Cc1ccccc1[C@@H]1COCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(C)(O)CC5)c([N+](=O)[O-])c4)c(N4C[C@H]5COC[C@@H]5Oc5nc6[nH]ccc6cc54)c3)CC2)C1
• InChI: InChI=1S/C52H62N8O9S/c1-33-5-3-4-6-40(33)46-31-67-22-21-58(46)38-26-52(27-38)16-19-57(20-17-52)37-7-9-41(43(24-37)59-29-36-30-68-32-47(36)69-50-45(59)23-35-13-18-53-48(35)55-50)49(61)56-70(65,66)39-8-10-42(44(25-39)60(63)64)54-28-34-11-14-51(2,62)15-12-34/h3-10,13,18,23-25,34,36,38,46-47,54,62H,11-12,14-17,19-22,26-32H2,1-2H3,(H,53,55)(H,56,61)/t34?,36-,46-,47-,51?/m0/s1
• InChIKey: CHQHIKAMLXOGDT-MPSOWNHRSA-N
• XLogP: 7.62
• TPSA: 204.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.18
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 2-[(3R,7S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The IUPAC name of 2-[(3R,7S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (CID 174234799) is 2-[(3R,7S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

What is the SMILES notation for 2-[(3R,7S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The canonical SMILES for 2-[(3R,7S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is Cc1ccccc1[C@@H]1COCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(C)(O)CC5)c([N+](=O)[O-])c4)c(N4C[C@H]5COC[C@@H]5Oc5nc6[nH]ccc6cc54)c3)CC2)C1.

What is the InChIKey of 2-[(3R,7S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The InChIKey is CHQHIKAMLXOGDT-MPSOWNHRSA-N. The full InChI is InChI=1S/C52H62N8O9S/c1-33-5-3-4-6-40(33)46-31-67-22-21-58(46)38-26-52(27-38)16-19-57(20-17-52)37-7-9-41(43(24-37)59-29-36-30-68-32-47(36)69-50-45(59)23-35-13-18-53-48(35)55-50)49(61)56-70(65,66)39-8-10-42(44(25-39)60(63)64)54-28-34-11-14-51(2,62)15-12-34/h3-10,13,18,23-25,34,36,38,46-47,54,62H,11-12,14-17,19-22,26-32H2,1-2H3,(H,53,55)(H,56,61)/t34?,36-,46-,47-,51?/m0/s1.

What are the key properties of 2-[(3R,7S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

2-[(3R,7S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 975.18 g/mol, XLogP of 7.62, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,7S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3R)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 174234799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).