2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[2-[(2S)-2-(2-ethynylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-methoxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide

C53H60N8O8S — CID 175757087

About 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[2-[(2S)-2-(2-ethynylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-methoxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide

2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[2-[(2S)-2-(2-ethynylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-methoxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 175757087) has the molecular formula C53H60N8O8S and a molecular weight of 969.18 g/mol. Its IUPAC name is 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[2-[(2S)-2-(2-ethynylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-methoxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[2-[(2S)-2-(2-ethynylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-methoxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 175757087
• Molecular Formula: C53H60N8O8S
• Molecular Weight: 969.18 g/mol
• Exact Mass: 968.43
• IUPAC Name: 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[2-[(2S)-2-(2-ethynylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-methoxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide
• SMILES: C#Cc1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(C)(OC)CC5)c([N+](=O)[O-])c4)c(N4c5cc6cc[nH]c6nc5O[C@H]5COC[C@@H]54)c3)CC2)C1
• InChI: InChI=1S/C53H60N8O8S/c1-4-35-8-5-6-9-40(35)43-10-7-23-59(43)38-29-53(30-38)20-24-58(25-21-53)37-11-13-41(44(27-37)60-46-26-36-17-22-54-49(36)56-51(46)69-48-33-68-32-47(48)60)50(62)57-70(65,66)39-12-14-42(45(28-39)61(63)64)55-31-34-15-18-52(2,67-3)19-16-34/h1,5-6,8-9,11-14,17,22,26-28,34,38,43,47-48,55H,7,10,15-16,18-21,23-25,29-33H2,2-3H3,(H,54,56)(H,57,62)/t34?,43-,47-,48-,52?/m0/s1
• InChIKey: CLYYMBOODRBUEN-SIJDQZENSA-N
• XLogP: 8.46
• TPSA: 184.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.18
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[2-[(2S)-2-(2-ethynylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-methoxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide?

The IUPAC name of 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[2-[(2S)-2-(2-ethynylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-methoxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide (CID 175757087) is 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[2-[(2S)-2-(2-ethynylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-methoxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide.

What is the SMILES notation for 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[2-[(2S)-2-(2-ethynylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-methoxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide?

The canonical SMILES for 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[2-[(2S)-2-(2-ethynylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-methoxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide is C#Cc1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(C)(OC)CC5)c([N+](=O)[O-])c4)c(N4c5cc6cc[nH]c6nc5O[C@H]5COC[C@@H]54)c3)CC2)C1.

What is the InChIKey of 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[2-[(2S)-2-(2-ethynylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-methoxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide?

The InChIKey is CLYYMBOODRBUEN-SIJDQZENSA-N. The full InChI is InChI=1S/C53H60N8O8S/c1-4-35-8-5-6-9-40(35)43-10-7-23-59(43)38-29-53(30-38)20-24-58(25-21-53)37-11-13-41(44(27-37)60-46-26-36-17-22-54-49(36)56-51(46)69-48-33-68-32-47(48)60)50(62)57-70(65,66)39-12-14-42(45(28-39)61(63)64)55-31-34-15-18-52(2,67-3)19-16-34/h1,5-6,8-9,11-14,17,22,26-28,34,38,43,47-48,55H,7,10,15-16,18-21,23-25,29-33H2,2-3H3,(H,54,56)(H,57,62)/t34?,43-,47-,48-,52?/m0/s1.

What are the key properties of 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[2-[(2S)-2-(2-ethynylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-methoxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide?

2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[2-[(2S)-2-(2-ethynylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-methoxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 969.18 g/mol, XLogP of 8.46, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-4-[2-[(2S)-2-(2-ethynylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-methoxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 175757087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).