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

C36H38ClN5O4 — CID 167684155

IUPAC1-[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
SMILESCOc1nc(-c2cccc(-c3cccc(CC(=O)c4cc(C)c5c(n4)CN(CC(C)=O)CC5)c3Cl)c2C)cnc1CN1CC(O)C1
InChIInChI=1S/C36H38ClN5O4/c1-21-13-30(39-32-19-41(16-22(2)43)12-11-26(21)32)34(45)14-24-7-5-10-29(35(24)37)27-8-6-9-28(23(27)3)31-15-38-33(36(40-31)46-4)20-42-17-25(44)18-42/h5-10,13,15,25,44H,11-12,14,16-20H2,1-4H3
InChIKeyTWDWIPSJDOKXLQ-UHFFFAOYSA-N
MW640.18 g/mol
LogP5.03
Rot. Bonds10

About 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

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 (PubChem CID 167684155) has the molecular formula C36H38ClN5O4 and a molecular weight of 640.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID167684155
Molecular FormulaC36H38ClN5O4
Molecular Weight640.18 g/mol
Exact Mass639.26
IUPAC Name1-[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
SMILESCOc1nc(-c2cccc(-c3cccc(CC(=O)c4cc(C)c5c(n4)CN(CC(C)=O)CC5)c3Cl)c2C)cnc1CN1CC(O)C1
InChIInChI=1S/C36H38ClN5O4/c1-21-13-30(39-32-19-41(16-22(2)43)12-11-26(21)32)34(45)14-24-7-5-10-29(35(24)37)27-8-6-9-28(23(27)3)31-15-38-33(36(40-31)46-4)20-42-17-25(44)18-42/h5-10,13,15,25,44H,11-12,14,16-20H2,1-4H3
InChIKeyTWDWIPSJDOKXLQ-UHFFFAOYSA-N
XLogP5.03
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.18
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-1-(4-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)ethanone
CID 167596739
2-[2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]acetyl]-7-propyl-6,8-dihydro-5H-1,7-naphthyridine-4-carbonitrile
CID 167643186
2-[[5-[2-chloro-3-[2-chloro-3-[2-(4-methyl-7-propyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl)-2-oxoethyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,7-diazaspiro[4.4]nonan-8-one
CID 167550571
2-[2-chloro-3-[2-chloro-3-[5-[(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-[4-(difluoromethoxy)-7-propyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethanone
CID 167643190
2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-[4-(difluoromethoxy)-7-(2-hydroxyethyl)-6,8-dihydro-5H-1,7-naphthyridin-2-yl]ethanone
CID 167629447
tert-butyl 2-[[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]carbamoyl]-4-methyl-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate;N-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-7-(1-hydroxypropan-2-yl)-4-methyl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide;N-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methylazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-4-methyl-5,6,7,8-tetrahydro-1,7-naphthyridine-2-carboxamide;1-hydroxypropan-2-one
CID 167696060
2-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-(4-methyl-7-propyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)ethanone;2-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-1-(4-methyl-7-propyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl)ethanone;2-[2-chloro-3-[2-chloro-3-[5-(4-hydroxybutyl)-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-(4-methyl-7-propyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl)ethanone;2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-(4-methyl-7-propyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl)ethanone;2-[2-chloro-3-[2-chloro-3-[5-[2-(3-hydroxy-3-methylcyclobutyl)ethyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-(4-methyl-7-propyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl)ethanone;2-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-(4-methyl-7-propyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl)ethanone;2-[[5-[2-chloro-3-[2-chloro-3-[2-(4-methyl-7-propyl-6,8-dihydro-5H-1,7-naphthyridin-2-yl)-2-oxoethyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,7-diazaspiro[4.4]nonan-8-one
CID 167550564
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
[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl] trifluoromethanesulfonate
CID 167374330
5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxy-2-[(3-methoxyazetidin-1-yl)methyl]pyrazine
CID 139429863
ethyl 3-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 177214319

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(-c2cccc(-c3cccc(CC(=O)c4cc(C)c5c(n4)CN(CC(C)=O)CC5)c3Cl)c2C)cnc1CN1CC(O)C1.
What is the InChIKey of 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?
The InChIKey is TWDWIPSJDOKXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClN5O4/c1-21-13-30(39-32-19-41(16-22(2)43)12-11-26(21)32)34(45)14-24-7-5-10-29(35(24)37)27-8-6-9-28(23(27)3)31-15-38-33(36(40-31)46-4)20-42-17-25(44)18-42/h5-10,13,15,25,44H,11-12,14,16-20H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 640.18 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167684155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).