2-[(11R,15S)-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-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-methyl-4-propan-2-yloxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide

C54H66N8O8S — CID 174234762

IUPAC2-[(11R,15S)-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-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-methyl-4-propan-2-yloxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide
SMILESCc1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(C)(OC(C)C)CC5)c([N+](=O)[O-])c4)c(N4c5cc6cc[nH]c6nc5O[C@@H]5COC[C@H]54)c3)CC2)C1
InChIInChI=1S/C54H66N8O8S/c1-34(2)70-53(4)18-15-36(16-19-53)31-56-43-14-12-40(28-46(43)62(64)65)71(66,67)58-51(63)42-13-11-38(27-45(42)61-47-26-37-17-22-55-50(37)57-52(47)69-49-33-68-32-48(49)61)59-24-20-54(21-25-59)29-39(30-54)60-23-7-10-44(60)41-9-6-5-8-35(41)3/h5-6,8-9,11-14,17,22,26-28,34,36,39,44,48-49,56H,7,10,15-16,18-21,23-25,29-33H2,1-4H3,(H,55,57)(H,58,63)/t36?,44-,48+,49+,53?/m0/s1
InChIKeyQGTZONHFQIPCCN-RLSRJDGOSA-N
MW987.24 g/mol
LogP9.57
Rot. Bonds13

About 2-[(11R,15S)-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-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-methyl-4-propan-2-yloxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide

2-[(11R,15S)-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-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-methyl-4-propan-2-yloxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 174234762) has the molecular formula C54H66N8O8S and a molecular weight of 987.24 g/mol. Its IUPAC name is 2-[(11R,15S)-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-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-methyl-4-propan-2-yloxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

Compound Name2-[(11R,15S)-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-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-methyl-4-propan-2-yloxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide
PubChem CID174234762
Molecular FormulaC54H66N8O8S
Molecular Weight987.24 g/mol
Exact Mass986.47
IUPAC Name2-[(11R,15S)-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-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-methyl-4-propan-2-yloxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide
SMILESCc1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(C)(OC(C)C)CC5)c([N+](=O)[O-])c4)c(N4c5cc6cc[nH]c6nc5O[C@@H]5COC[C@H]54)c3)CC2)C1
InChIInChI=1S/C54H66N8O8S/c1-34(2)70-53(4)18-15-36(16-19-53)31-56-43-14-12-40(28-46(43)62(64)65)71(66,67)58-51(63)42-13-11-38(27-45(42)61-47-26-37-17-22-55-50(37)57-52(47)69-49-33-68-32-48(49)61)59-24-20-54(21-25-59)29-39(30-54)60-23-7-10-44(60)41-9-6-5-8-35(41)3/h5-6,8-9,11-14,17,22,26-28,34,36,39,44,48-49,56H,7,10,15-16,18-21,23-25,29-33H2,1-4H3,(H,55,57)(H,58,63)/t36?,44-,48+,49+,53?/m0/s1
InChIKeyQGTZONHFQIPCCN-RLSRJDGOSA-N
XLogP9.57
TPSA184.50 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.24
LogP ≤ 59.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[(11R,15S)-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-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-methyl-4-propan-2-yloxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide with MolForge

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Related Compounds

2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2S)-2-(2-propan-2-yloxyphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
CID 171990762
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
4-[2-[(2S)-2-(2-tert-butylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide
CID 175757069
2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[(6R)-6-methyl-2-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
CID 174234678
4-[2-[(2S)-2-(2-cyclobutylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 164551414
2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(2R,4R)-4-hydroxy-4-methyl-2-(2-methylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 168954481
2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(2S,4R)-4-hydroxy-4-methyl-2-(2-methylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 168954690
2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(3R)-3-(2-propan-2-ylphenyl)-1,4-oxazepan-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
CID 164551243
2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(2S)-2-[2-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
CID 171586767
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]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide
CID 156539052
2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3R,5R)-5-methyl-3-(2-methylphenyl)-1,4-oxazepan-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
CID 174234821
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-methoxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
CID 175757140

Frequently Asked Questions

What is the IUPAC name of 2-[(11R,15S)-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-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-methyl-4-propan-2-yloxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide?
The IUPAC name of 2-[(11R,15S)-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-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-methyl-4-propan-2-yloxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide (CID 174234762) is 2-[(11R,15S)-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-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-methyl-4-propan-2-yloxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide.
What is the SMILES notation for 2-[(11R,15S)-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-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-methyl-4-propan-2-yloxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide?
The canonical SMILES for 2-[(11R,15S)-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-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-methyl-4-propan-2-yloxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide is Cc1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(C)(OC(C)C)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-[(11R,15S)-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-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-methyl-4-propan-2-yloxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide?
The InChIKey is QGTZONHFQIPCCN-RLSRJDGOSA-N. The full InChI is InChI=1S/C54H66N8O8S/c1-34(2)70-53(4)18-15-36(16-19-53)31-56-43-14-12-40(28-46(43)62(64)65)71(66,67)58-51(63)42-13-11-38(27-45(42)61-47-26-37-17-22-55-50(37)57-52(47)69-49-33-68-32-48(49)61)59-24-20-54(21-25-59)29-39(30-54)60-23-7-10-44(60)41-9-6-5-8-35(41)3/h5-6,8-9,11-14,17,22,26-28,34,36,39,44,48-49,56H,7,10,15-16,18-21,23-25,29-33H2,1-4H3,(H,55,57)(H,58,63)/t36?,44-,48+,49+,53?/m0/s1.
What are the key properties of 2-[(11R,15S)-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-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-methyl-4-propan-2-yloxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide?
2-[(11R,15S)-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-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-methyl-4-propan-2-yloxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 987.24 g/mol, XLogP of 9.57, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11R,15S)-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-methylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-methyl-4-propan-2-yloxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 174234762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).