[1-[2-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid

C43H47N5O6 — CID 174885354

IUPAC[1-[2-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid
SMILESCC1(C)CN(CCN2CCC(N(C(=O)O)c3ccccc3-c3ccccc3)CC2)C(=O)c2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc21
InChIInChI=1S/C43H47N5O6/c1-43(2)27-47(23-22-46-20-18-30(19-21-46)48(42(53)54)36-11-7-6-10-31(36)29-8-4-3-5-9-29)41(52)34-13-12-28(24-35(34)43)25-44-26-38(50)32-14-16-37(49)40-33(32)15-17-39(51)45-40/h3-17,24,30,38,44,49-50H,18-23,25-27H2,1-2H3,(H,45,51)(H,53,54)/t38-/m0/s1
InChIKeyYZCYWZPXYIFKSK-LHEWISCISA-N
MW729.88 g/mol
LogP6.11
Rot. Bonds11

About [1-[2-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid

[1-[2-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid (PubChem CID 174885354) has the molecular formula C43H47N5O6 and a molecular weight of 729.88 g/mol. Its IUPAC name is [1-[2-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid.

Molecular Properties

Compound Name[1-[2-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid
PubChem CID174885354
Molecular FormulaC43H47N5O6
Molecular Weight729.88 g/mol
Exact Mass729.35
IUPAC Name[1-[2-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid
SMILESCC1(C)CN(CCN2CCC(N(C(=O)O)c3ccccc3-c3ccccc3)CC2)C(=O)c2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc21
InChIInChI=1S/C43H47N5O6/c1-43(2)27-47(23-22-46-20-18-30(19-21-46)48(42(53)54)36-11-7-6-10-31(36)29-8-4-3-5-9-29)41(52)34-13-12-28(24-35(34)43)25-44-26-38(50)32-14-16-37(49)40-33(32)15-17-39(51)45-40/h3-17,24,30,38,44,49-50H,18-23,25-27H2,1-2H3,(H,45,51)(H,53,54)/t38-/m0/s1
InChIKeyYZCYWZPXYIFKSK-LHEWISCISA-N
XLogP6.11
TPSA149.44 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.88
LogP ≤ 56.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze [1-[2-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid with MolForge

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Launch Full Analysis

Related Compounds

[1-[2-[1-[2-[3-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]acetyl]piperidin-4-yl]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid
CID 150414651
[5-[3-[5-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-phenylphenyl]-[4-(methylamino)cyclohexyl]carbamic acid;dihydrofluoride
CID 118512922
[7-[3-[[5-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]-7-azaspiro[3.5]nonan-2-yl]-(2-phenylphenyl)carbamic acid;bis(2,2,2-trifluoroacetic acid)
CID 122689832
(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
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[6-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid
CID 118513046
[1-[2-[6-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 129296238
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[5-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid;dihydrofluoride
CID 118513248
(4-aminocyclohexyl)-[5-[4-[[5-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-4-oxobutyl]-2-phenylphenyl]carbamic acid
CID 118513121
(4-aminocyclohexyl)-[5-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]-2-phenylphenyl]carbamic acid;dihydrofluoride
CID 118513215
[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-[2-[[2-[3-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]acetyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 91499875
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamic acid;[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-phenylphenyl]-[4-(methylamino)cyclohexyl]carbamic acid
CID 118513098

Frequently Asked Questions

What is the IUPAC name of [1-[2-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid?
The IUPAC name of [1-[2-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid (CID 174885354) is [1-[2-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid.
What is the SMILES notation for [1-[2-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid?
The canonical SMILES for [1-[2-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid is CC1(C)CN(CCN2CCC(N(C(=O)O)c3ccccc3-c3ccccc3)CC2)C(=O)c2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc21.
What is the InChIKey of [1-[2-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid?
The InChIKey is YZCYWZPXYIFKSK-LHEWISCISA-N. The full InChI is InChI=1S/C43H47N5O6/c1-43(2)27-47(23-22-46-20-18-30(19-21-46)48(42(53)54)36-11-7-6-10-31(36)29-8-4-3-5-9-29)41(52)34-13-12-28(24-35(34)43)25-44-26-38(50)32-14-16-37(49)40-33(32)15-17-39(51)45-40/h3-17,24,30,38,44,49-50H,18-23,25-27H2,1-2H3,(H,45,51)(H,53,54)/t38-/m0/s1.
What are the key properties of [1-[2-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid?
[1-[2-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid has a molecular weight of 729.88 g/mol, XLogP of 6.11, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid is sourced from PubChem (CID 174885354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).