4-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide

C60H68ClN9O10S — CID 168955929

IUPAC4-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
SMILESCC(C)Oc1ccccc1[C@@H]1CN(Cc2ccc(Cl)cc2)CCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@H](C4CCOCC4)CO5)c(N4c5cc6cc[nH]c6nc5O[C@H]5COCC[C@@H]54)c3)CC2)C1
InChIInChI=1S/C60H68ClN9O10S/c1-37(2)79-53-6-4-3-5-45(53)52-34-66(33-38-7-9-41(61)10-8-38)22-23-68(52)43-31-60(32-43)17-20-67(21-18-60)42-11-12-46(49(28-42)69-48-16-26-77-36-55(48)80-59-51(69)27-40-13-19-62-57(40)64-59)58(71)65-81(74,75)44-29-50(70(72)73)56-54(30-44)78-35-47(63-56)39-14-24-76-25-15-39/h3-13,19,27-30,37,39,43,47-48,52,55,63H,14-18,20-26,31-36H2,1-2H3,(H,62,64)(H,65,71)/t47-,48-,52-,55-/m0/s1
InChIKeyCPDBNCCFGGVTNW-LMDNFRKVSA-N
MW1142.78 g/mol
LogP9.63
Rot. Bonds13

About 4-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide

4-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide (PubChem CID 168955929) has the molecular formula C60H68ClN9O10S and a molecular weight of 1142.78 g/mol. Its IUPAC name is 4-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide.

Molecular Properties

Compound Name4-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
PubChem CID168955929
Molecular FormulaC60H68ClN9O10S
Molecular Weight1142.78 g/mol
Exact Mass1141.45
IUPAC Name4-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
SMILESCC(C)Oc1ccccc1[C@@H]1CN(Cc2ccc(Cl)cc2)CCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@H](C4CCOCC4)CO5)c(N4c5cc6cc[nH]c6nc5O[C@H]5COCC[C@@H]54)c3)CC2)C1
InChIInChI=1S/C60H68ClN9O10S/c1-37(2)79-53-6-4-3-5-45(53)52-34-66(33-38-7-9-41(61)10-8-38)22-23-68(52)43-31-60(32-43)17-20-67(21-18-60)42-11-12-46(49(28-42)69-48-16-26-77-36-55(48)80-59-51(69)27-40-13-19-62-57(40)64-59)58(71)65-81(74,75)44-29-50(70(72)73)56-54(30-44)78-35-47(63-56)39-14-24-76-25-15-39/h3-13,19,27-30,37,39,43,47-48,52,55,63H,14-18,20-26,31-36H2,1-2H3,(H,62,64)(H,65,71)/t47-,48-,52-,55-/m0/s1
InChIKeyCPDBNCCFGGVTNW-LMDNFRKVSA-N
XLogP9.63
TPSA206.20 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001142.78
LogP ≤ 59.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide with MolForge

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Related Compounds

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-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-4-phenyl-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
CID 168955924
4-[2-[(2R)-4-(3,4-difluorophenyl)sulfonyl-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
CID 168956287
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-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-2-(2-propan-2-yloxyphenyl)-4-pyrimidin-5-ylpiperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
CID 168955977
4-[2-[(2R)-4-[(5R)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
CID 175905501
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)-4-[[6-[(3S)-3-methylmorpholin-4-yl]-5-propan-2-yloxy-3-pyridinyl]methyl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
CID 168956321
4-[2-[(2R)-4-(5,7-difluoro-3,4-dihydro-1H-isochromen-8-yl)-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
CID 168956030
4-[2-[(2R)-4-(3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
CID 168955987
4-[2-[(2R)-4-[(4R)-3,4-dihydro-1H-pyrano[3,4-c]pyridin-4-yl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
CID 168956073
4-[2-[(2R)-4-(6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-4-yl)-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
CID 168956061
[4-[(3S)-7-[[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-[(3R)-3-(2-propan-2-yloxyphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzoyl]sulfamoyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]-1-methylcyclohexyl] dihydrogen phosphate
CID 174234692
4-[2-[(2R)-4-[(8S)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-8-yl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
CID 168956098
4-[2-[(2R)-4-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-8-yl)-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
CID 168956254

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?
The IUPAC name of 4-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide (CID 168955929) is 4-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide.
What is the SMILES notation for 4-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?
The canonical SMILES for 4-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide is CC(C)Oc1ccccc1[C@@H]1CN(Cc2ccc(Cl)cc2)CCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@H](C4CCOCC4)CO5)c(N4c5cc6cc[nH]c6nc5O[C@H]5COCC[C@@H]54)c3)CC2)C1.
What is the InChIKey of 4-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?
The InChIKey is CPDBNCCFGGVTNW-LMDNFRKVSA-N. The full InChI is InChI=1S/C60H68ClN9O10S/c1-37(2)79-53-6-4-3-5-45(53)52-34-66(33-38-7-9-41(61)10-8-38)22-23-68(52)43-31-60(32-43)17-20-67(21-18-60)42-11-12-46(49(28-42)69-48-16-26-77-36-55(48)80-59-51(69)27-40-13-19-62-57(40)64-59)58(71)65-81(74,75)44-29-50(70(72)73)56-54(30-44)78-35-47(63-56)39-14-24-76-25-15-39/h3-13,19,27-30,37,39,43,47-48,52,55,63H,14-18,20-26,31-36H2,1-2H3,(H,62,64)(H,65,71)/t47-,48-,52-,55-/m0/s1.
What are the key properties of 4-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?
4-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide has a molecular weight of 1142.78 g/mol, XLogP of 9.63, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-(2-propan-2-yloxyphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-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-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide is sourced from PubChem (CID 168955929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).