1-[[7-cyano-2-[3-[3-[[3-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid

C41H41N7O4 — CID 135183289

IUPAC1-[[7-cyano-2-[3-[3-[[3-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
SMILESCc1c(Nc2nccc3cc(CN[C@H](C)CO)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(C(=O)O)CC4)cc(C#N)c3o2)c1C
InChIInChI=1S/C41H41N7O4/c1-24(23-49)44-20-28-17-30-10-13-43-39(37(30)45-21-28)46-35-9-5-7-33(26(35)3)32-6-4-8-34(25(32)2)40-47-36-18-27(16-31(19-42)38(36)52-40)22-48-14-11-29(12-15-48)41(50)51/h4-10,13,16-18,21,24,29,44,49H,11-12,14-15,20,22-23H2,1-3H3,(H,43,46)(H,50,51)/t24-/m1/s1
InChIKeyUBJOPTRCOPHEOU-XMMPIXPASA-N
MW695.82 g/mol
LogP7.10
Rot. Bonds11

About 1-[[7-cyano-2-[3-[3-[[3-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid

1-[[7-cyano-2-[3-[3-[[3-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 135183289) has the molecular formula C41H41N7O4 and a molecular weight of 695.82 g/mol. Its IUPAC name is 1-[[7-cyano-2-[3-[3-[[3-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[7-cyano-2-[3-[3-[[3-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
PubChem CID135183289
Molecular FormulaC41H41N7O4
Molecular Weight695.82 g/mol
Exact Mass695.32
IUPAC Name1-[[7-cyano-2-[3-[3-[[3-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
SMILESCc1c(Nc2nccc3cc(CN[C@H](C)CO)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(C(=O)O)CC4)cc(C#N)c3o2)c1C
InChIInChI=1S/C41H41N7O4/c1-24(23-49)44-20-28-17-30-10-13-43-39(37(30)45-21-28)46-35-9-5-7-33(26(35)3)32-6-4-8-34(25(32)2)40-47-36-18-27(16-31(19-42)38(36)52-40)22-48-14-11-29(12-15-48)41(50)51/h4-10,13,16-18,21,24,29,44,49H,11-12,14-15,20,22-23H2,1-3H3,(H,43,46)(H,50,51)/t24-/m1/s1
InChIKeyUBJOPTRCOPHEOU-XMMPIXPASA-N
XLogP7.10
TPSA160.43 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.82
LogP ≤ 57.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-[[7-cyano-2-[3-[3-[[3-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[7-cyano-2-[3-[3-[[3-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[7-cyano-2-[3-[3-[[3-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid (CID 135183289) is 1-[[7-cyano-2-[3-[3-[[3-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[7-cyano-2-[3-[3-[[3-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[7-cyano-2-[3-[3-[[3-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid is Cc1c(Nc2nccc3cc(CN[C@H](C)CO)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(C(=O)O)CC4)cc(C#N)c3o2)c1C.
What is the InChIKey of 1-[[7-cyano-2-[3-[3-[[3-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is UBJOPTRCOPHEOU-XMMPIXPASA-N. The full InChI is InChI=1S/C41H41N7O4/c1-24(23-49)44-20-28-17-30-10-13-43-39(37(30)45-21-28)46-35-9-5-7-33(26(35)3)32-6-4-8-34(25(32)2)40-47-36-18-27(16-31(19-42)38(36)52-40)22-48-14-11-29(12-15-48)41(50)51/h4-10,13,16-18,21,24,29,44,49H,11-12,14-15,20,22-23H2,1-3H3,(H,43,46)(H,50,51)/t24-/m1/s1.
What are the key properties of 1-[[7-cyano-2-[3-[3-[[3-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid?
1-[[7-cyano-2-[3-[3-[[3-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 695.82 g/mol, XLogP of 7.10, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-cyano-2-[3-[3-[[3-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 135183289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).