cyclopentyl 2-[4-[2-[[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl]-2-hydroxy-2-phenylacetate

C42H51ClN4O9 — CID 67469403

IUPACcyclopentyl 2-[4-[2-[[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl]-2-hydroxy-2-phenylacetate
SMILESCOc1cc(NC(=O)OCCN(C)C2CCC(C(O)(C(=O)OC3CCCC3)c3ccccc3)CC2)c(Cl)cc1CNC[C@@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C42H51ClN4O9/c1-47(29-14-12-28(13-15-29)42(53,27-8-4-3-5-9-27)40(51)56-30-10-6-7-11-30)20-21-55-41(52)45-34-23-37(54-2)26(22-33(34)43)24-44-25-36(49)31-16-18-35(48)39-32(31)17-19-38(50)46-39/h3-5,8-9,16-19,22-23,28-30,36,44,48-49,53H,6-7,10-15,20-21,24-25H2,1-2H3,(H,45,52)(H,46,50)/t28?,29?,36-,42?/m1/s1
InChIKeyKTTMLRXKWXVQPP-LQISWDSDSA-N
MW791.34 g/mol
LogP6.13
Rot. Bonds15

About cyclopentyl 2-[4-[2-[[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl]-2-hydroxy-2-phenylacetate

cyclopentyl 2-[4-[2-[[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl]-2-hydroxy-2-phenylacetate (PubChem CID 67469403) has the molecular formula C42H51ClN4O9 and a molecular weight of 791.34 g/mol. Its IUPAC name is cyclopentyl 2-[4-[2-[[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl]-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Namecyclopentyl 2-[4-[2-[[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl]-2-hydroxy-2-phenylacetate
PubChem CID67469403
Molecular FormulaC42H51ClN4O9
Molecular Weight791.34 g/mol
Exact Mass790.33
IUPAC Namecyclopentyl 2-[4-[2-[[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl]-2-hydroxy-2-phenylacetate
SMILESCOc1cc(NC(=O)OCCN(C)C2CCC(C(O)(C(=O)OC3CCCC3)c3ccccc3)CC2)c(Cl)cc1CNC[C@@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C42H51ClN4O9/c1-47(29-14-12-28(13-15-29)42(53,27-8-4-3-5-9-27)40(51)56-30-10-6-7-11-30)20-21-55-41(52)45-34-23-37(54-2)26(22-33(34)43)24-44-25-36(49)31-16-18-35(48)39-32(31)17-19-38(50)46-39/h3-5,8-9,16-19,22-23,28-30,36,44,48-49,53H,6-7,10-15,20-21,24-25H2,1-2H3,(H,45,52)(H,46,50)/t28?,29?,36-,42?/m1/s1
InChIKeyKTTMLRXKWXVQPP-LQISWDSDSA-N
XLogP6.13
TPSA182.68 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500791.34
LogP ≤ 56.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze cyclopentyl 2-[4-[2-[[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl]-2-hydroxy-2-phenylacetate with MolForge

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Related Compounds

[4-[2-[[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 90374997
2-[4-[2-[[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid
CID 121278862
[4-[3-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 67145246
2-[4-[[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]-methylamino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid;hydrofluoride
CID 67145005
[4-[2-[[2-cyano-4-[[[3-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)propyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 123421108
N-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]-3-[cyclohex-3-yn-1-yl(methyl)amino]propanamide
CID 122698470
[5-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]-[4-[hexyl(methyl)amino]cyclohexyl]carbamic acid
CID 90239898
[1-[3-[[5-[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 90909282
[1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(4-phenylthiophen-3-yl)carbamate
CID 130196472
[4-[[3-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-3-oxopropyl]-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 67469382
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]propyl]-2-phenylphenyl]carbamic acid;dihydrofluoride
CID 139450521
(4-aminocyclohexyl)-[5-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 90240220

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-[4-[2-[[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl]-2-hydroxy-2-phenylacetate?
The IUPAC name of cyclopentyl 2-[4-[2-[[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl]-2-hydroxy-2-phenylacetate (CID 67469403) is cyclopentyl 2-[4-[2-[[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl]-2-hydroxy-2-phenylacetate.
What is the SMILES notation for cyclopentyl 2-[4-[2-[[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl]-2-hydroxy-2-phenylacetate?
The canonical SMILES for cyclopentyl 2-[4-[2-[[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl]-2-hydroxy-2-phenylacetate is COc1cc(NC(=O)OCCN(C)C2CCC(C(O)(C(=O)OC3CCCC3)c3ccccc3)CC2)c(Cl)cc1CNC[C@@H](O)c1ccc(O)c2[nH]c(=O)ccc12.
What is the InChIKey of cyclopentyl 2-[4-[2-[[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl]-2-hydroxy-2-phenylacetate?
The InChIKey is KTTMLRXKWXVQPP-LQISWDSDSA-N. The full InChI is InChI=1S/C42H51ClN4O9/c1-47(29-14-12-28(13-15-29)42(53,27-8-4-3-5-9-27)40(51)56-30-10-6-7-11-30)20-21-55-41(52)45-34-23-37(54-2)26(22-33(34)43)24-44-25-36(49)31-16-18-35(48)39-32(31)17-19-38(50)46-39/h3-5,8-9,16-19,22-23,28-30,36,44,48-49,53H,6-7,10-15,20-21,24-25H2,1-2H3,(H,45,52)(H,46,50)/t28?,29?,36-,42?/m1/s1.
What are the key properties of cyclopentyl 2-[4-[2-[[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl]-2-hydroxy-2-phenylacetate?
cyclopentyl 2-[4-[2-[[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl]-2-hydroxy-2-phenylacetate has a molecular weight of 791.34 g/mol, XLogP of 6.13, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 2-[4-[2-[[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl]-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 67469403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).