(4-aminocyclohexyl) N-[5-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylamino]-4-oxobutyl]-2-phenylphenyl]carbamate;dihydrochloride

C42H49Cl2N5O6 — CID 142726983

IUPAC(4-aminocyclohexyl) N-[5-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylamino]-4-oxobutyl]-2-phenylphenyl]carbamate;dihydrochloride
SMILESCl.Cl.NC1CCC(OC(=O)Nc2cc(CCCC(=O)NCc3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)ccc2-c2ccccc2)CC1
InChIInChI=1S/C42H47N5O6.2ClH/c43-31-14-16-32(17-15-31)53-42(52)46-36-23-27(13-18-33(36)30-6-2-1-3-7-30)5-4-8-39(50)45-25-29-11-9-28(10-12-29)24-44-26-38(49)34-19-21-37(48)41-35(34)20-22-40(51)47-41;;/h1-3,6-7,9-13,18-23,31-32,38,44,48-49H,4-5,8,14-17,24-26,43H2,(H,45,50)(H,46,52)(H,47,51);2*1H/t31?,32?,38-;;/m0../s1
InChIKeyVKGLVHNSSSENPI-XMKUUMNGSA-N
MW790.79 g/mol
LogP7.03
Rot. Bonds14

About (4-aminocyclohexyl) N-[5-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylamino]-4-oxobutyl]-2-phenylphenyl]carbamate;dihydrochloride

(4-aminocyclohexyl) N-[5-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylamino]-4-oxobutyl]-2-phenylphenyl]carbamate;dihydrochloride (PubChem CID 142726983) has the molecular formula C42H49Cl2N5O6 and a molecular weight of 790.79 g/mol. Its IUPAC name is (4-aminocyclohexyl) N-[5-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylamino]-4-oxobutyl]-2-phenylphenyl]carbamate;dihydrochloride.

Molecular Properties

Compound Name(4-aminocyclohexyl) N-[5-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylamino]-4-oxobutyl]-2-phenylphenyl]carbamate;dihydrochloride
PubChem CID142726983
Molecular FormulaC42H49Cl2N5O6
Molecular Weight790.79 g/mol
Exact Mass789.31
IUPAC Name(4-aminocyclohexyl) N-[5-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylamino]-4-oxobutyl]-2-phenylphenyl]carbamate;dihydrochloride
SMILESCl.Cl.NC1CCC(OC(=O)Nc2cc(CCCC(=O)NCc3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)ccc2-c2ccccc2)CC1
InChIInChI=1S/C42H47N5O6.2ClH/c43-31-14-16-32(17-15-31)53-42(52)46-36-23-27(13-18-33(36)30-6-2-1-3-7-30)5-4-8-39(50)45-25-29-11-9-28(10-12-29)24-44-26-38(49)34-19-21-37(48)41-35(34)20-22-40(51)47-41;;/h1-3,6-7,9-13,18-23,31-32,38,44,48-49H,4-5,8,14-17,24-26,43H2,(H,45,50)(H,46,52)(H,47,51);2*1H/t31?,32?,38-;;/m0../s1
InChIKeyVKGLVHNSSSENPI-XMKUUMNGSA-N
XLogP7.03
TPSA178.80 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.79
LogP ≤ 57.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (4-aminocyclohexyl) N-[5-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylamino]-4-oxobutyl]-2-phenylphenyl]carbamate;dihydrochloride with MolForge

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Related Compounds

(4-aminocyclohexyl) N-[5-[5-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-2-phenylphenyl]carbamate;dihydrochloride
CID 142726980
(4-aminocyclohexyl) N-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate;dihydrochloride
CID 144649204
(4-aminocyclohexyl) N-[5-[5-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]pentyl]-2-phenylphenyl]carbamate;dihydrofluoride
CID 144649203
(4-aminocyclohexyl) N-[5-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]-2-phenylphenyl]carbamate;dihydrofluoride
CID 144649196
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 139450498
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 66760680
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[2-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]ethyl]-2-phenylphenyl]carbamate
CID 66760784
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 66762022
[4-(methylamino)cyclohexyl] N-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamate
CID 90239851
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[3-bromo-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 66596976
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 66597379
(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

Frequently Asked Questions

What is the IUPAC name of (4-aminocyclohexyl) N-[5-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylamino]-4-oxobutyl]-2-phenylphenyl]carbamate;dihydrochloride?
The IUPAC name of (4-aminocyclohexyl) N-[5-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylamino]-4-oxobutyl]-2-phenylphenyl]carbamate;dihydrochloride (CID 142726983) is (4-aminocyclohexyl) N-[5-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylamino]-4-oxobutyl]-2-phenylphenyl]carbamate;dihydrochloride.
What is the SMILES notation for (4-aminocyclohexyl) N-[5-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylamino]-4-oxobutyl]-2-phenylphenyl]carbamate;dihydrochloride?
The canonical SMILES for (4-aminocyclohexyl) N-[5-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylamino]-4-oxobutyl]-2-phenylphenyl]carbamate;dihydrochloride is Cl.Cl.NC1CCC(OC(=O)Nc2cc(CCCC(=O)NCc3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)ccc2-c2ccccc2)CC1.
What is the InChIKey of (4-aminocyclohexyl) N-[5-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylamino]-4-oxobutyl]-2-phenylphenyl]carbamate;dihydrochloride?
The InChIKey is VKGLVHNSSSENPI-XMKUUMNGSA-N. The full InChI is InChI=1S/C42H47N5O6.2ClH/c43-31-14-16-32(17-15-31)53-42(52)46-36-23-27(13-18-33(36)30-6-2-1-3-7-30)5-4-8-39(50)45-25-29-11-9-28(10-12-29)24-44-26-38(49)34-19-21-37(48)41-35(34)20-22-40(51)47-41;;/h1-3,6-7,9-13,18-23,31-32,38,44,48-49H,4-5,8,14-17,24-26,43H2,(H,45,50)(H,46,52)(H,47,51);2*1H/t31?,32?,38-;;/m0../s1.
What are the key properties of (4-aminocyclohexyl) N-[5-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylamino]-4-oxobutyl]-2-phenylphenyl]carbamate;dihydrochloride?
(4-aminocyclohexyl) N-[5-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylamino]-4-oxobutyl]-2-phenylphenyl]carbamate;dihydrochloride has a molecular weight of 790.79 g/mol, XLogP of 7.03, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminocyclohexyl) N-[5-[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylamino]-4-oxobutyl]-2-phenylphenyl]carbamate;dihydrochloride is sourced from PubChem (CID 142726983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).