(4-amino-1-methylcyclohexyl)-[5-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamic acid;dihydrofluoride

C42H48ClF2N5O7 — CID 118513137

IUPAC(4-amino-1-methylcyclohexyl)-[5-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamic acid;dihydrofluoride
SMILESCOc1cc(NC(=O)CCc2ccc(-c3ccccc3)c(N(C(=O)O)C3(C)CCC(N)CC3)c2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.F.F
InChIInChI=1S/C42H46ClN5O7.2FH/c1-42(18-16-28(44)17-19-42)48(41(53)54)34-20-25(8-10-29(34)26-6-4-3-5-7-26)9-14-38(51)46-33-22-37(55-2)27(21-32(33)43)23-45-24-36(50)30-11-13-35(49)40-31(30)12-15-39(52)47-40;;/h3-8,10-13,15,20-22,28,36,45,49-50H,9,14,16-19,23-24,44H2,1-2H3,(H,46,51)(H,47,52)(H,53,54);2*1H/t28?,36-,42?;;/m0../s1
InChIKeyRWGTYCGTOWBUSG-DXUAITPWSA-N
MW808.32 g/mol
LogP7.41
Rot. Bonds13

About (4-amino-1-methylcyclohexyl)-[5-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamic acid;dihydrofluoride

(4-amino-1-methylcyclohexyl)-[5-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamic acid;dihydrofluoride (PubChem CID 118513137) has the molecular formula C42H48ClF2N5O7 and a molecular weight of 808.32 g/mol. Its IUPAC name is (4-amino-1-methylcyclohexyl)-[5-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamic acid;dihydrofluoride.

Molecular Properties

Compound Name(4-amino-1-methylcyclohexyl)-[5-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamic acid;dihydrofluoride
PubChem CID118513137
Molecular FormulaC42H48ClF2N5O7
Molecular Weight808.32 g/mol
Exact Mass807.32
IUPAC Name(4-amino-1-methylcyclohexyl)-[5-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamic acid;dihydrofluoride
SMILESCOc1cc(NC(=O)CCc2ccc(-c3ccccc3)c(N(C(=O)O)C3(C)CCC(N)CC3)c2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.F.F
InChIInChI=1S/C42H46ClN5O7.2FH/c1-42(18-16-28(44)17-19-42)48(41(53)54)34-20-25(8-10-29(34)26-6-4-3-5-7-26)9-14-38(51)46-33-22-37(55-2)27(21-32(33)43)23-45-24-36(50)30-11-13-35(49)40-31(30)12-15-39(52)47-40;;/h3-8,10-13,15,20-22,28,36,45,49-50H,9,14,16-19,23-24,44H2,1-2H3,(H,46,51)(H,47,52)(H,53,54);2*1H/t28?,36-,42?;;/m0../s1
InChIKeyRWGTYCGTOWBUSG-DXUAITPWSA-N
XLogP7.41
TPSA190.24 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.32
LogP ≤ 57.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (4-amino-1-methylcyclohexyl)-[5-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamic acid;dihydrofluoride with MolForge

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Launch Full Analysis

Related Compounds

(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
[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
[(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-[3-[[2-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]-methylamino]propyl]-2-phenylphenyl]carbamic acid;dihydrochloride
CID 118513168
[(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-(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
[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[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]carbamate;2,2,2-trifluoroacetate
CID 87138674
(4-aminocyclohexyl)-[5-[4-[[5-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-pyridinyl]amino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 139450528
[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
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
2-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-1-[3-[4-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-4-oxobutyl]phenyl]cyclohexane-1-carboxylic acid
CID 146401673
[5-[3-[[2-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenoxy]acetyl]-methylamino]propyl]-2-phenylphenyl]carbamic acid;dihydrochloride
CID 90240917

Frequently Asked Questions

What is the IUPAC name of (4-amino-1-methylcyclohexyl)-[5-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamic acid;dihydrofluoride?
The IUPAC name of (4-amino-1-methylcyclohexyl)-[5-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamic acid;dihydrofluoride (CID 118513137) is (4-amino-1-methylcyclohexyl)-[5-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamic acid;dihydrofluoride.
What is the SMILES notation for (4-amino-1-methylcyclohexyl)-[5-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamic acid;dihydrofluoride?
The canonical SMILES for (4-amino-1-methylcyclohexyl)-[5-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamic acid;dihydrofluoride is COc1cc(NC(=O)CCc2ccc(-c3ccccc3)c(N(C(=O)O)C3(C)CCC(N)CC3)c2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.F.F.
What is the InChIKey of (4-amino-1-methylcyclohexyl)-[5-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamic acid;dihydrofluoride?
The InChIKey is RWGTYCGTOWBUSG-DXUAITPWSA-N. The full InChI is InChI=1S/C42H46ClN5O7.2FH/c1-42(18-16-28(44)17-19-42)48(41(53)54)34-20-25(8-10-29(34)26-6-4-3-5-7-26)9-14-38(51)46-33-22-37(55-2)27(21-32(33)43)23-45-24-36(50)30-11-13-35(49)40-31(30)12-15-39(52)47-40;;/h3-8,10-13,15,20-22,28,36,45,49-50H,9,14,16-19,23-24,44H2,1-2H3,(H,46,51)(H,47,52)(H,53,54);2*1H/t28?,36-,42?;;/m0../s1.
What are the key properties of (4-amino-1-methylcyclohexyl)-[5-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamic acid;dihydrofluoride?
(4-amino-1-methylcyclohexyl)-[5-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamic acid;dihydrofluoride has a molecular weight of 808.32 g/mol, XLogP of 7.41, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-1-methylcyclohexyl)-[5-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]-2-phenylphenyl]carbamic acid;dihydrofluoride is sourced from PubChem (CID 118513137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).