[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

C38H40ClN5O7S — CID 130196472

IUPAC[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
SMILESCOc1cc(NC(=O)CCN2CCC(OC(=O)Nc3cscc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C38H40ClN5O7S/c1-50-34-18-30(29(39)17-24(34)19-40-20-33(46)26-7-9-32(45)37-27(26)8-10-35(47)43-37)41-36(48)13-16-44-14-11-25(12-15-44)51-38(49)42-31-22-52-21-28(31)23-5-3-2-4-6-23/h2-10,17-18,21-22,25,33,40,45-46H,11-16,19-20H2,1H3,(H,41,48)(H,42,49)(H,43,47)/t33-/m0/s1
InChIKeyZCNWUVBHKUJMDS-XIFFEERXSA-N
MW746.29 g/mol
LogP6.49
Rot. Bonds13

About [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

[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 (PubChem CID 130196472) has the molecular formula C38H40ClN5O7S and a molecular weight of 746.29 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID130196472
Molecular FormulaC38H40ClN5O7S
Molecular Weight746.29 g/mol
Exact Mass745.23
IUPAC Name[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
SMILESCOc1cc(NC(=O)CCN2CCC(OC(=O)Nc3cscc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C38H40ClN5O7S/c1-50-34-18-30(29(39)17-24(34)19-40-20-33(46)26-7-9-32(45)37-27(26)8-10-35(47)43-37)41-36(48)13-16-44-14-11-25(12-15-44)51-38(49)42-31-22-52-21-28(31)23-5-3-2-4-6-23/h2-10,17-18,21-22,25,33,40,45-46H,11-16,19-20H2,1H3,(H,41,48)(H,42,49)(H,43,47)/t33-/m0/s1
InChIKeyZCNWUVBHKUJMDS-XIFFEERXSA-N
XLogP6.49
TPSA165.25 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.29
LogP ≤ 56.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze [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 with MolForge

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Related Compounds

[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-[3-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 10327461
[1-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-6-methoxy-2,3-dihydroindol-1-yl]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 122596792
[1-[3-[4-[[[(2R)-2-(3-amino-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]-2-chloro-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 145184917
[1-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-6-methoxyindol-1-yl]-3-oxopropyl]piperidin-4-yl] N-[2-(4-hydroxyphenyl)phenyl]carbamate
CID 151589711
[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[4-[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]carbamate
CID 87138610
[1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 122698079
[1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66968271
[1-[3-oxo-3-[2,3,5,6-tetrafluoro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 87444236
[1-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid)
CID 11857426
[1-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate
CID 122194235
[1-[3-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-[2-(4-methyl-1,3-thiazol-2-yl)phenyl]carbamate
CID 66810916

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3cscc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.
What is the InChIKey of [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?
The InChIKey is ZCNWUVBHKUJMDS-XIFFEERXSA-N. The full InChI is InChI=1S/C38H40ClN5O7S/c1-50-34-18-30(29(39)17-24(34)19-40-20-33(46)26-7-9-32(45)37-27(26)8-10-35(47)43-37)41-36(48)13-16-44-14-11-25(12-15-44)51-38(49)42-31-22-52-21-28(31)23-5-3-2-4-6-23/h2-10,17-18,21-22,25,33,40,45-46H,11-16,19-20H2,1H3,(H,41,48)(H,42,49)(H,43,47)/t33-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 746.29 g/mol, XLogP of 6.49, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 130196472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).