cyclopentyl (2S)-2-amino-4-[[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxy-7-methyl-8H-quinolin-7-yl]oxy]butanoate

C31H36N6O5 — CID 163766119

IUPACcyclopentyl (2S)-2-amino-4-[[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxy-7-methyl-8H-quinolin-7-yl]oxy]butanoate
SMILESCOC1=Cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ccnc2CC1(C)OCC[C@H](N)C(=O)OC1CCCC1
InChIInChI=1S/C31H36N6O5/c1-31(41-15-13-24(32)29(39)42-22-10-6-7-11-22)17-26-23(16-27(31)40-2)25(12-14-33-26)36-21-18-34-30(35-19-21)37-28(38)20-8-4-3-5-9-20/h3-5,8-9,12,14,16,18-19,22,24H,6-7,10-11,13,15,17,32H2,1-2H3,(H,33,36)(H,34,35,37,38)/t24-,31?/m0/s1
InChIKeyMCKNWQOPKWZLFL-ACXKHFGCSA-N
MW572.67 g/mol
LogP4.39
Rot. Bonds11

About cyclopentyl (2S)-2-amino-4-[[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxy-7-methyl-8H-quinolin-7-yl]oxy]butanoate

cyclopentyl (2S)-2-amino-4-[[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxy-7-methyl-8H-quinolin-7-yl]oxy]butanoate (PubChem CID 163766119) has the molecular formula C31H36N6O5 and a molecular weight of 572.67 g/mol. Its IUPAC name is cyclopentyl (2S)-2-amino-4-[[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxy-7-methyl-8H-quinolin-7-yl]oxy]butanoate.

Molecular Properties

Compound Namecyclopentyl (2S)-2-amino-4-[[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxy-7-methyl-8H-quinolin-7-yl]oxy]butanoate
PubChem CID163766119
Molecular FormulaC31H36N6O5
Molecular Weight572.67 g/mol
Exact Mass572.27
IUPAC Namecyclopentyl (2S)-2-amino-4-[[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxy-7-methyl-8H-quinolin-7-yl]oxy]butanoate
SMILESCOC1=Cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ccnc2CC1(C)OCC[C@H](N)C(=O)OC1CCCC1
InChIInChI=1S/C31H36N6O5/c1-31(41-15-13-24(32)29(39)42-22-10-6-7-11-22)17-26-23(16-27(31)40-2)25(12-14-33-26)36-21-18-34-30(35-19-21)37-28(38)20-8-4-3-5-9-20/h3-5,8-9,12,14,16,18-19,22,24H,6-7,10-11,13,15,17,32H2,1-2H3,(H,33,36)(H,34,35,37,38)/t24-,31?/m0/s1
InChIKeyMCKNWQOPKWZLFL-ACXKHFGCSA-N
XLogP4.39
TPSA150.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.67
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Launch Full Analysis

Related Compounds

cyclopentyl 2-amino-4-[4-(4-benzamidoanilino)-6-methoxyquinolin-7-yl]oxybutanoate
CID 67265173
2-(cycloheptylamino)-N-(2-methoxyphenyl)pyrimidine-5-carboxamide
CID 109263226
(2S)-2-amino-3-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]propanoic acid;cyclopentyl (2S)-2-amino-3-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]phenyl]propanoate
CID 158314205
cyclopentyl (2S)-2-amino-4-[4-[[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]methyl]phenoxy]butanoate
CID 25024081
N-(5-phenylpyrimidin-2-yl)benzamide
CID 71415986
cyclopentyl (2S)-2-[3-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxypropylamino]-2-phenylacetate
CID 15605215
cyclooctyl (2S)-2-amino-3-phenylpropanoate
CID 155077382
cyclopentyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate
CID 15605353
cyclohexyl 2-pyridin-2-ylpropanoate
CID 21278953
N-pyrimidin-2-ylbenzamide
CID 638481
cyclohexyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate
CID 143322373
N-[4-[(1-methyl-4-oxo-1,2,3,5-tetrahydropyrazolo[3,4-c][1,8]naphthyridin-9-yl)amino]phenyl]benzamide
CID 90755546

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-amino-4-[[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxy-7-methyl-8H-quinolin-7-yl]oxy]butanoate?
The IUPAC name of cyclopentyl (2S)-2-amino-4-[[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxy-7-methyl-8H-quinolin-7-yl]oxy]butanoate (CID 163766119) is cyclopentyl (2S)-2-amino-4-[[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxy-7-methyl-8H-quinolin-7-yl]oxy]butanoate.
What is the SMILES notation for cyclopentyl (2S)-2-amino-4-[[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxy-7-methyl-8H-quinolin-7-yl]oxy]butanoate?
The canonical SMILES for cyclopentyl (2S)-2-amino-4-[[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxy-7-methyl-8H-quinolin-7-yl]oxy]butanoate is COC1=Cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ccnc2CC1(C)OCC[C@H](N)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl (2S)-2-amino-4-[[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxy-7-methyl-8H-quinolin-7-yl]oxy]butanoate?
The InChIKey is MCKNWQOPKWZLFL-ACXKHFGCSA-N. The full InChI is InChI=1S/C31H36N6O5/c1-31(41-15-13-24(32)29(39)42-22-10-6-7-11-22)17-26-23(16-27(31)40-2)25(12-14-33-26)36-21-18-34-30(35-19-21)37-28(38)20-8-4-3-5-9-20/h3-5,8-9,12,14,16,18-19,22,24H,6-7,10-11,13,15,17,32H2,1-2H3,(H,33,36)(H,34,35,37,38)/t24-,31?/m0/s1.
What are the key properties of cyclopentyl (2S)-2-amino-4-[[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxy-7-methyl-8H-quinolin-7-yl]oxy]butanoate?
cyclopentyl (2S)-2-amino-4-[[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxy-7-methyl-8H-quinolin-7-yl]oxy]butanoate has a molecular weight of 572.67 g/mol, XLogP of 4.39, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-2-amino-4-[[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxy-7-methyl-8H-quinolin-7-yl]oxy]butanoate is sourced from PubChem (CID 163766119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).