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

C40H36ClN7O4 — CID 135147837

IUPAC1-[[2-[3-[2-chloro-3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CCC(C(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc(Nc2nccc3cc(CN4CCC(O)C4)cnc23)c1Cl
InChIInChI=1S/C40H36ClN7O4/c1-23-30(4-2-5-31(23)39-46-34-16-24(14-28(17-42)37(34)52-39)19-47-12-9-27(21-47)40(50)51)32-6-3-7-33(35(32)41)45-38-36-26(8-11-43-38)15-25(18-44-36)20-48-13-10-29(49)22-48/h2-8,11,14-16,18,27,29,49H,9-10,12-13,19-22H2,1H3,(H,43,45)(H,50,51)
InChIKeyVERBGPALZOZVTP-UHFFFAOYSA-N
MW714.23 g/mol
LogP7.16
Rot. Bonds9

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

1-[[2-[3-[2-chloro-3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 135147837) has the molecular formula C40H36ClN7O4 and a molecular weight of 714.23 g/mol. Its IUPAC name is 1-[[2-[3-[2-chloro-3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[3-[2-chloro-3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID135147837
Molecular FormulaC40H36ClN7O4
Molecular Weight714.23 g/mol
Exact Mass713.25
IUPAC Name1-[[2-[3-[2-chloro-3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CCC(C(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc(Nc2nccc3cc(CN4CCC(O)C4)cnc23)c1Cl
InChIInChI=1S/C40H36ClN7O4/c1-23-30(4-2-5-31(23)39-46-34-16-24(14-28(17-42)37(34)52-39)19-47-12-9-27(21-47)40(50)51)32-6-3-7-33(35(32)41)45-38-36-26(8-11-43-38)15-25(18-44-36)20-48-13-10-29(49)22-48/h2-8,11,14-16,18,27,29,49H,9-10,12-13,19-22H2,1H3,(H,43,45)(H,50,51)
InChIKeyVERBGPALZOZVTP-UHFFFAOYSA-N
XLogP7.16
TPSA151.64 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.23
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3-[2-chloro-3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[2-[3-[2-chloro-3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 135147837) is 1-[[2-[3-[2-chloro-3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-[3-[2-chloro-3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-[3-[2-chloro-3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1c(-c2nc3cc(CN4CCC(C(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc(Nc2nccc3cc(CN4CCC(O)C4)cnc23)c1Cl.
What is the InChIKey of 1-[[2-[3-[2-chloro-3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is VERBGPALZOZVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36ClN7O4/c1-23-30(4-2-5-31(23)39-46-34-16-24(14-28(17-42)37(34)52-39)19-47-12-9-27(21-47)40(50)51)32-6-3-7-33(35(32)41)45-38-36-26(8-11-43-38)15-25(18-44-36)20-48-13-10-29(49)22-48/h2-8,11,14-16,18,27,29,49H,9-10,12-13,19-22H2,1H3,(H,43,45)(H,50,51).
What are the key properties of 1-[[2-[3-[2-chloro-3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
1-[[2-[3-[2-chloro-3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 714.23 g/mol, XLogP of 7.16, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[3-[2-chloro-3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135147837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).