2-[2-[2-[2-chloro-3-[3-[[5-(4-hydroxybutyl)pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]acetyl]-4-methyl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]acetic acid

C36H37ClN4O5 — CID 167601878

IUPAC2-[2-[2-[2-chloro-3-[3-[[5-(4-hydroxybutyl)pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]acetyl]-4-methyl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]acetic acid
SMILESCc1cc(C(=O)Cc2cccc(-c3cccc(NC(=O)c4ccc(CCCCO)cn4)c3C)c2Cl)nc2c1CCN(CC(=O)O)C2
InChIInChI=1S/C36H37ClN4O5/c1-22-17-31(39-32-20-41(21-34(44)45)15-14-26(22)32)33(43)18-25-8-5-10-28(35(25)37)27-9-6-11-29(23(27)2)40-36(46)30-13-12-24(19-38-30)7-3-4-16-42/h5-6,8-13,17,19,42H,3-4,7,14-16,18,20-21H2,1-2H3,(H,40,46)(H,44,45)
InChIKeyBSTZCZCYFVDPAF-UHFFFAOYSA-N
MW641.17 g/mol
LogP5.85
Rot. Bonds12

About 2-[2-[2-[2-chloro-3-[3-[[5-(4-hydroxybutyl)pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]acetyl]-4-methyl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]acetic acid

2-[2-[2-[2-chloro-3-[3-[[5-(4-hydroxybutyl)pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]acetyl]-4-methyl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]acetic acid (PubChem CID 167601878) has the molecular formula C36H37ClN4O5 and a molecular weight of 641.17 g/mol. Its IUPAC name is 2-[2-[2-[2-chloro-3-[3-[[5-(4-hydroxybutyl)pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]acetyl]-4-methyl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-chloro-3-[3-[[5-(4-hydroxybutyl)pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]acetyl]-4-methyl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]acetic acid
PubChem CID167601878
Molecular FormulaC36H37ClN4O5
Molecular Weight641.17 g/mol
Exact Mass640.25
IUPAC Name2-[2-[2-[2-chloro-3-[3-[[5-(4-hydroxybutyl)pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]acetyl]-4-methyl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]acetic acid
SMILESCc1cc(C(=O)Cc2cccc(-c3cccc(NC(=O)c4ccc(CCCCO)cn4)c3C)c2Cl)nc2c1CCN(CC(=O)O)C2
InChIInChI=1S/C36H37ClN4O5/c1-22-17-31(39-32-20-41(21-34(44)45)15-14-26(22)32)33(43)18-25-8-5-10-28(35(25)37)27-9-6-11-29(23(27)2)40-36(46)30-13-12-24(19-38-30)7-3-4-16-42/h5-6,8-13,17,19,42H,3-4,7,14-16,18,20-21H2,1-2H3,(H,40,46)(H,44,45)
InChIKeyBSTZCZCYFVDPAF-UHFFFAOYSA-N
XLogP5.85
TPSA132.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.17
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[2-[2-chloro-3-[3-[[5-(4-hydroxybutyl)pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]acetyl]-4-methyl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]acetic acid with MolForge

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Related Compounds

N-[3-[3-[[5-(4-hydroxybutyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-7-(2-hydroxyethyl)-4-methyl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide
CID 167644071
(2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-chlorophenyl]acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 159531216
1-[2-[2-[2-chloro-3-[3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]acetyl]-4-methyl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]propan-2-one
CID 167684155
2-[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]acetic acid
CID 135146602
(2R)-2-[2-[6-[[3-[3-[2-[5-[[[(1R)-1-carboxy-3-hydroxypropyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]ethyl]-4-hydroxybutanoic acid
CID 157157527
5-[[bis(2-hydroxyethyl)amino]methyl]-N-[3-[3-[2-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide
CID 159099277
2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-[7-(2-hydroxyethyl)-4-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethanone
CID 167617608
2-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-1-(4-methyl-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl)ethanone
CID 167666424
5-[(2-hydroxyethylamino)methyl]-N-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide;hydrochloride
CID 139537263
2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde;1-[7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]-2-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]ethanone;2-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-1-[7-(2-hydroxyethyl)-4-methyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethanone;2-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-1-(4-methyl-5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl)ethanone
CID 167666423
5-formyl-N-[3-[3-[2-(5-formyl-4-methyl-2-pyridinyl)-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide
CID 158592210
1-[[6-[[3-[2-chloro-3-[[5-[(3-hydroxypyrrolidin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-4-carboxylic acid
CID 135146332

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-chloro-3-[3-[[5-(4-hydroxybutyl)pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]acetyl]-4-methyl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]acetic acid?
The IUPAC name of 2-[2-[2-[2-chloro-3-[3-[[5-(4-hydroxybutyl)pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]acetyl]-4-methyl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]acetic acid (CID 167601878) is 2-[2-[2-[2-chloro-3-[3-[[5-(4-hydroxybutyl)pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]acetyl]-4-methyl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-chloro-3-[3-[[5-(4-hydroxybutyl)pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]acetyl]-4-methyl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]acetic acid?
The canonical SMILES for 2-[2-[2-[2-chloro-3-[3-[[5-(4-hydroxybutyl)pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]acetyl]-4-methyl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]acetic acid is Cc1cc(C(=O)Cc2cccc(-c3cccc(NC(=O)c4ccc(CCCCO)cn4)c3C)c2Cl)nc2c1CCN(CC(=O)O)C2.
What is the InChIKey of 2-[2-[2-[2-chloro-3-[3-[[5-(4-hydroxybutyl)pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]acetyl]-4-methyl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]acetic acid?
The InChIKey is BSTZCZCYFVDPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClN4O5/c1-22-17-31(39-32-20-41(21-34(44)45)15-14-26(22)32)33(43)18-25-8-5-10-28(35(25)37)27-9-6-11-29(23(27)2)40-36(46)30-13-12-24(19-38-30)7-3-4-16-42/h5-6,8-13,17,19,42H,3-4,7,14-16,18,20-21H2,1-2H3,(H,40,46)(H,44,45).
What are the key properties of 2-[2-[2-[2-chloro-3-[3-[[5-(4-hydroxybutyl)pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]acetyl]-4-methyl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]acetic acid?
2-[2-[2-[2-chloro-3-[3-[[5-(4-hydroxybutyl)pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]acetyl]-4-methyl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]acetic acid has a molecular weight of 641.17 g/mol, XLogP of 5.85, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-chloro-3-[3-[[5-(4-hydroxybutyl)pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]acetyl]-4-methyl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]acetic acid is sourced from PubChem (CID 167601878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).