1-[[7-chloro-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid

C39H37ClN6O4 — CID 135146752

IUPAC1-[[7-chloro-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid
SMILESCc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC(C(=O)O)C4)cc(Cl)c3o2)c1C
InChIInChI=1S/C39H37ClN6O4/c1-22-29(5-3-7-31(22)38-44-34-15-24(14-32(40)36(34)50-38)17-46-19-27(20-46)39(48)49)30-6-4-8-33(23(30)2)43-37-35-26(9-11-41-37)13-25(16-42-35)18-45-12-10-28(47)21-45/h3-9,11,13-16,27-28,47H,10,12,17-21H2,1-2H3,(H,41,43)(H,48,49)/t28-/m1/s1
InChIKeyQHIQJYKKYHBRJV-MUUNZHRXSA-N
MW689.22 g/mol
LogP7.20
Rot. Bonds9

About 1-[[7-chloro-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid

1-[[7-chloro-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 135146752) has the molecular formula C39H37ClN6O4 and a molecular weight of 689.22 g/mol. Its IUPAC name is 1-[[7-chloro-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[7-chloro-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid
PubChem CID135146752
Molecular FormulaC39H37ClN6O4
Molecular Weight689.22 g/mol
Exact Mass688.26
IUPAC Name1-[[7-chloro-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid
SMILESCc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC(C(=O)O)C4)cc(Cl)c3o2)c1C
InChIInChI=1S/C39H37ClN6O4/c1-22-29(5-3-7-31(22)38-44-34-15-24(14-32(40)36(34)50-38)17-46-19-27(20-46)39(48)49)30-6-4-8-33(23(30)2)43-37-35-26(9-11-41-37)13-25(16-42-35)18-45-12-10-28(47)21-45/h3-9,11,13-16,27-28,47H,10,12,17-21H2,1-2H3,(H,41,43)(H,48,49)/t28-/m1/s1
InChIKeyQHIQJYKKYHBRJV-MUUNZHRXSA-N
XLogP7.20
TPSA127.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.22
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[[7-chloro-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid with MolForge

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Related Compounds

Incb-086550
CID 135146787
US10308644, Example 25
CID 135147995
US10308644, Example 1
CID 135148063
US10308644, Example 169
CID 135148306
US10308644, Example 202
CID 135183289
US10669271, Example 27
CID 139529741
US10669271, Example 22
CID 139529749
US10669271, Example 16
CID 139529750
US10669271, Example 34
CID 139529771
US11124511, Example 20
CID 139529781
US11124511, Example 19
CID 139529826
US10669271, Example 17
CID 139529828

Frequently Asked Questions

What is the IUPAC name of 1-[[7-chloro-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[7-chloro-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid (CID 135146752) is 1-[[7-chloro-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[7-chloro-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[7-chloro-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid is Cc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC(C(=O)O)C4)cc(Cl)c3o2)c1C.
What is the InChIKey of 1-[[7-chloro-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is QHIQJYKKYHBRJV-MUUNZHRXSA-N. The full InChI is InChI=1S/C39H37ClN6O4/c1-22-29(5-3-7-31(22)38-44-34-15-24(14-32(40)36(34)50-38)17-46-19-27(20-46)39(48)49)30-6-4-8-33(23(30)2)43-37-35-26(9-11-41-37)13-25(16-42-35)18-45-12-10-28(47)21-45/h3-9,11,13-16,27-28,47H,10,12,17-21H2,1-2H3,(H,41,43)(H,48,49)/t28-/m1/s1.
What are the key properties of 1-[[7-chloro-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid?
1-[[7-chloro-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 689.22 g/mol, XLogP of 7.20, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-chloro-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 135146752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).