[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

C45H51N5O7 — CID 150414651

IUPAC[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
SMILESO=C(COc1cccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)N1CCC(CCN2CCC(N(C(=O)O)c3ccccc3-c3ccccc3)CC2)CC1
InChIInChI=1S/C45H51N5O7/c51-40-15-13-37(38-14-16-42(53)47-44(38)40)41(52)29-46-28-32-7-6-10-35(27-32)57-30-43(54)49-25-18-31(19-26-49)17-22-48-23-20-34(21-24-48)50(45(55)56)39-12-5-4-11-36(39)33-8-2-1-3-9-33/h1-16,27,31,34,41,46,51-52H,17-26,28-30H2,(H,47,53)(H,55,56)/t41-/m0/s1
InChIKeyHGNCSWPCGXFQIS-RWYGWLOXSA-N
MW773.93 g/mol
LogP6.38
Rot. Bonds14

About [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

[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 (PubChem CID 150414651) has the molecular formula C45H51N5O7 and a molecular weight of 773.93 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID150414651
Molecular FormulaC45H51N5O7
Molecular Weight773.93 g/mol
Exact Mass773.38
IUPAC Name[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
SMILESO=C(COc1cccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)N1CCC(CCN2CCC(N(C(=O)O)c3ccccc3-c3ccccc3)CC2)CC1
InChIInChI=1S/C45H51N5O7/c51-40-15-13-37(38-14-16-42(53)47-44(38)40)41(52)29-46-28-32-7-6-10-35(27-32)57-30-43(54)49-25-18-31(19-26-49)17-22-48-23-20-34(21-24-48)50(45(55)56)39-12-5-4-11-36(39)33-8-2-1-3-9-33/h1-16,27,31,34,41,46,51-52H,17-26,28-30H2,(H,47,53)(H,55,56)/t41-/m0/s1
InChIKeyHGNCSWPCGXFQIS-RWYGWLOXSA-N
XLogP6.38
TPSA158.67 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.93
LogP ≤ 56.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Related Compounds

[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
[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
1-azabicyclo[2.2.2]octan-3-yl-[5-[3-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]propyl]-2-phenylphenyl]carbamic acid
CID 118513067
(2S)-2-[2-[(1-benzylpiperidin-4-yl)methyl]phenyl]-2-hydroxy-2-[3-[2-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]azetidin-1-yl]-2-oxoethoxy]phenyl]acetic acid
CID 126608323
(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
2-hydroxy-2-[3-[2-[4-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetic acid
CID 122455831
(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[2-[(3R)-3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetate
CID 135158620
(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[(3S)-3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetate
CID 122489159
(1-benzylpiperidin-4-yl)methyl (2S)-2-hydroxy-2-[3-[2-[(3R)-3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-2-phenylacetate
CID 122489161
2-hydroxy-2-[3-[2-[[2-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid
CID 122455753
N-benzyl-3-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidin-1-yl]propanamide
CID 143535728
N-benzyl-3-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidin-1-yl]propanamide
CID 68927952

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(COc1cccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)N1CCC(CCN2CCC(N(C(=O)O)c3ccccc3-c3ccccc3)CC2)CC1.
What is the InChIKey of [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?
The InChIKey is HGNCSWPCGXFQIS-RWYGWLOXSA-N. The full InChI is InChI=1S/C45H51N5O7/c51-40-15-13-37(38-14-16-42(53)47-44(38)40)41(52)29-46-28-32-7-6-10-35(27-32)57-30-43(54)49-25-18-31(19-26-49)17-22-48-23-20-34(21-24-48)50(45(55)56)39-12-5-4-11-36(39)33-8-2-1-3-9-33/h1-16,27,31,34,41,46,51-52H,17-26,28-30H2,(H,47,53)(H,55,56)/t41-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 773.93 g/mol, XLogP of 6.38, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 150414651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).