methyl 3-[3-[6-(3-hydroxyphenyl)-4-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamoyl]-1,5-naphthyridin-3-yl]phenyl]propanoate

C31H32N4O4 — CID 137443744

IUPACmethyl 3-[3-[6-(3-hydroxyphenyl)-4-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamoyl]-1,5-naphthyridin-3-yl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(-c2cnc3ccc(-c4cccc(O)c4)nc3c2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIInChI=1S/C31H32N4O4/c1-35(19-23-9-5-15-32-23)31(38)29-25(21-7-3-6-20(16-21)11-14-28(37)39-2)18-33-27-13-12-26(34-30(27)29)22-8-4-10-24(36)17-22/h3-4,6-8,10,12-13,16-18,23,32,36H,5,9,11,14-15,19H2,1-2H3/t23-/m0/s1
InChIKeyTZSJILPJTFSOOM-QHCPKHFHSA-N
MW524.62 g/mol
LogP4.60
Rot. Bonds8

About methyl 3-[3-[6-(3-hydroxyphenyl)-4-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamoyl]-1,5-naphthyridin-3-yl]phenyl]propanoate

methyl 3-[3-[6-(3-hydroxyphenyl)-4-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamoyl]-1,5-naphthyridin-3-yl]phenyl]propanoate (PubChem CID 137443744) has the molecular formula C31H32N4O4 and a molecular weight of 524.62 g/mol. Its IUPAC name is methyl 3-[3-[6-(3-hydroxyphenyl)-4-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamoyl]-1,5-naphthyridin-3-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[6-(3-hydroxyphenyl)-4-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamoyl]-1,5-naphthyridin-3-yl]phenyl]propanoate
PubChem CID137443744
Molecular FormulaC31H32N4O4
Molecular Weight524.62 g/mol
Exact Mass524.24
IUPAC Namemethyl 3-[3-[6-(3-hydroxyphenyl)-4-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamoyl]-1,5-naphthyridin-3-yl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(-c2cnc3ccc(-c4cccc(O)c4)nc3c2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIInChI=1S/C31H32N4O4/c1-35(19-23-9-5-15-32-23)31(38)29-25(21-7-3-6-20(16-21)11-14-28(37)39-2)18-33-27-13-12-26(34-30(27)29)22-8-4-10-24(36)17-22/h3-4,6-8,10,12-13,16-18,23,32,36H,5,9,11,14-15,19H2,1-2H3/t23-/m0/s1
InChIKeyTZSJILPJTFSOOM-QHCPKHFHSA-N
XLogP4.60
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-fluoro-5-methoxyphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
CID 137443616
3-(3-fluoro-5-methylphenyl)-6-(1H-indol-4-yl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
CID 137443725
3-(3-fluoro-5-methylphenyl)-6-(3-hydroxyphenyl)-N-methyl-N-(morpholin-3-ylmethyl)quinoline-4-carboxamide
CID 137443326
3-(3-fluoro-5-methylphenyl)-N-methyl-6-pyrimidin-5-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
CID 137443615
3-(3-fluoro-5-methylphenyl)-6-(5-fluoro-3-pyridinyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
CID 137443369
N-[[(2S)-azetidin-2-yl]methyl]-6-(6-carbamoyl-2-pyridinyl)-3-(3,5-dichlorophenyl)-N-methylquinoline-4-carboxamide
CID 137443582
6-(5-cyano-2-oxo-1H-pyridin-3-yl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
CID 137443335
N,6-dimethyl-N-(pyrrolidin-2-ylmethyl)pyridine-2-carboxamide
CID 106607724
3-[[piperidin-2-ylmethyl(propan-2-yl)amino]methyl]phenol
CID 106622282
2-hydroxy-3-methoxy-N-methyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106607936
2-hydroxy-N-methyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106608014
methyl 3-[3-(3-fluorophenyl)quinolin-6-yl]propanoate
CID 19063711

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[6-(3-hydroxyphenyl)-4-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamoyl]-1,5-naphthyridin-3-yl]phenyl]propanoate?
The IUPAC name of methyl 3-[3-[6-(3-hydroxyphenyl)-4-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamoyl]-1,5-naphthyridin-3-yl]phenyl]propanoate (CID 137443744) is methyl 3-[3-[6-(3-hydroxyphenyl)-4-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamoyl]-1,5-naphthyridin-3-yl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-[6-(3-hydroxyphenyl)-4-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamoyl]-1,5-naphthyridin-3-yl]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-[6-(3-hydroxyphenyl)-4-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamoyl]-1,5-naphthyridin-3-yl]phenyl]propanoate is COC(=O)CCc1cccc(-c2cnc3ccc(-c4cccc(O)c4)nc3c2C(=O)N(C)C[C@@H]2CCCN2)c1.
What is the InChIKey of methyl 3-[3-[6-(3-hydroxyphenyl)-4-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamoyl]-1,5-naphthyridin-3-yl]phenyl]propanoate?
The InChIKey is TZSJILPJTFSOOM-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H32N4O4/c1-35(19-23-9-5-15-32-23)31(38)29-25(21-7-3-6-20(16-21)11-14-28(37)39-2)18-33-27-13-12-26(34-30(27)29)22-8-4-10-24(36)17-22/h3-4,6-8,10,12-13,16-18,23,32,36H,5,9,11,14-15,19H2,1-2H3/t23-/m0/s1.
What are the key properties of methyl 3-[3-[6-(3-hydroxyphenyl)-4-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamoyl]-1,5-naphthyridin-3-yl]phenyl]propanoate?
methyl 3-[3-[6-(3-hydroxyphenyl)-4-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamoyl]-1,5-naphthyridin-3-yl]phenyl]propanoate has a molecular weight of 524.62 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[6-(3-hydroxyphenyl)-4-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamoyl]-1,5-naphthyridin-3-yl]phenyl]propanoate is sourced from PubChem (CID 137443744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).