2-[[7-cyano-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]-2-azabicyclo[2.2.1]heptane-5-carboxylic acid

C43H41N7O4 — CID 135148180

IUPAC2-[[7-cyano-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]-2-azabicyclo[2.2.1]heptane-5-carboxylic acid
SMILESCc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC5CC4CC5C(=O)O)cc(C#N)c3o2)c1C
InChIInChI=1S/C43H41N7O4/c1-24-33(34-6-4-8-37(25(34)2)47-41-39-28(9-11-45-41)14-27(19-46-39)20-49-12-10-32(51)23-49)5-3-7-35(24)42-48-38-15-26(13-29(18-44)40(38)54-42)21-50-22-30-16-31(50)17-36(30)43(52)53/h3-9,11,13-15,19,30-32,36,51H,10,12,16-17,20-23H2,1-2H3,(H,45,47)(H,52,53)/t30?,31?,32-,36?/m1/s1
InChIKeyXLASATXCOSIREU-SRPURGTASA-N
MW719.85 g/mol
LogP7.20
Rot. Bonds9

About 2-[[7-cyano-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]-2-azabicyclo[2.2.1]heptane-5-carboxylic acid

2-[[7-cyano-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]-2-azabicyclo[2.2.1]heptane-5-carboxylic acid (PubChem CID 135148180) has the molecular formula C43H41N7O4 and a molecular weight of 719.85 g/mol. Its IUPAC name is 2-[[7-cyano-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]-2-azabicyclo[2.2.1]heptane-5-carboxylic acid.

Molecular Properties

Compound Name2-[[7-cyano-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]-2-azabicyclo[2.2.1]heptane-5-carboxylic acid
PubChem CID135148180
Molecular FormulaC43H41N7O4
Molecular Weight719.85 g/mol
Exact Mass719.32
IUPAC Name2-[[7-cyano-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]-2-azabicyclo[2.2.1]heptane-5-carboxylic acid
SMILESCc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC5CC4CC5C(=O)O)cc(C#N)c3o2)c1C
InChIInChI=1S/C43H41N7O4/c1-24-33(34-6-4-8-37(25(34)2)47-41-39-28(9-11-45-41)14-27(19-46-39)20-49-12-10-32(51)23-49)5-3-7-35(24)42-48-38-15-26(13-29(18-44)40(38)54-42)21-50-22-30-16-31(50)17-36(30)43(52)53/h3-9,11,13-15,19,30-32,36,51H,10,12,16-17,20-23H2,1-2H3,(H,45,47)(H,52,53)/t30?,31?,32-,36?/m1/s1
InChIKeyXLASATXCOSIREU-SRPURGTASA-N
XLogP7.20
TPSA151.64 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.85
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[[7-cyano-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]-2-azabicyclo[2.2.1]heptane-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-cyano-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]-2-azabicyclo[2.2.1]heptane-5-carboxylic acid?
The IUPAC name of 2-[[7-cyano-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]-2-azabicyclo[2.2.1]heptane-5-carboxylic acid (CID 135148180) is 2-[[7-cyano-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]-2-azabicyclo[2.2.1]heptane-5-carboxylic acid.
What is the SMILES notation for 2-[[7-cyano-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]-2-azabicyclo[2.2.1]heptane-5-carboxylic acid?
The canonical SMILES for 2-[[7-cyano-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]-2-azabicyclo[2.2.1]heptane-5-carboxylic acid is Cc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC5CC4CC5C(=O)O)cc(C#N)c3o2)c1C.
What is the InChIKey of 2-[[7-cyano-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]-2-azabicyclo[2.2.1]heptane-5-carboxylic acid?
The InChIKey is XLASATXCOSIREU-SRPURGTASA-N. The full InChI is InChI=1S/C43H41N7O4/c1-24-33(34-6-4-8-37(25(34)2)47-41-39-28(9-11-45-41)14-27(19-46-39)20-49-12-10-32(51)23-49)5-3-7-35(24)42-48-38-15-26(13-29(18-44)40(38)54-42)21-50-22-30-16-31(50)17-36(30)43(52)53/h3-9,11,13-15,19,30-32,36,51H,10,12,16-17,20-23H2,1-2H3,(H,45,47)(H,52,53)/t30?,31?,32-,36?/m1/s1.
What are the key properties of 2-[[7-cyano-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]-2-azabicyclo[2.2.1]heptane-5-carboxylic acid?
2-[[7-cyano-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]-2-azabicyclo[2.2.1]heptane-5-carboxylic acid has a molecular weight of 719.85 g/mol, XLogP of 7.20, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-cyano-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]-2-azabicyclo[2.2.1]heptane-5-carboxylic acid is sourced from PubChem (CID 135148180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).