(3R)-1-[[7-cyano-2-[1-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid

C40H41N7O4 — CID 175566940

IUPAC(3R)-1-[[7-cyano-2-[1-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1ccccc1C1=CC=CC(Nc2nccc3cc(CNCCO)cnc23)(c2nc3cc(CN4CC[C@@](C)(C(=O)O)C4)cc(C#N)c3o2)C1C
InChIInChI=1S/C40H41N7O4/c1-25-7-4-5-8-31(25)32-9-6-11-40(26(32)2,46-36-34-29(10-13-43-36)18-28(22-44-34)21-42-14-16-48)37-45-33-19-27(17-30(20-41)35(33)51-37)23-47-15-12-39(3,24-47)38(49)50/h4-11,13,17-19,22,26,42,48H,12,14-16,21,23-24H2,1-3H3,(H,43,46)(H,49,50)/t26?,39-,40?/m1/s1
InChIKeyBEBTWLRRXXJHTP-OIOHUXMSSA-N
MW683.81 g/mol
LogP5.93
Rot. Bonds11

About (3R)-1-[[7-cyano-2-[1-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid

(3R)-1-[[7-cyano-2-[1-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 175566940) has the molecular formula C40H41N7O4 and a molecular weight of 683.81 g/mol. Its IUPAC name is (3R)-1-[[7-cyano-2-[1-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[7-cyano-2-[1-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID175566940
Molecular FormulaC40H41N7O4
Molecular Weight683.81 g/mol
Exact Mass683.32
IUPAC Name(3R)-1-[[7-cyano-2-[1-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1ccccc1C1=CC=CC(Nc2nccc3cc(CNCCO)cnc23)(c2nc3cc(CN4CC[C@@](C)(C(=O)O)C4)cc(C#N)c3o2)C1C
InChIInChI=1S/C40H41N7O4/c1-25-7-4-5-8-31(25)32-9-6-11-40(26(32)2,46-36-34-29(10-13-43-36)18-28(22-44-34)21-42-14-16-48)37-45-33-19-27(17-30(20-41)35(33)51-37)23-47-15-12-39(3,24-47)38(49)50/h4-11,13,17-19,22,26,42,48H,12,14-16,21,23-24H2,1-3H3,(H,43,46)(H,49,50)/t26?,39-,40?/m1/s1
InChIKeyBEBTWLRRXXJHTP-OIOHUXMSSA-N
XLogP5.93
TPSA160.43 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.81
LogP ≤ 55.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R)-1-[[7-cyano-2-[1-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[7-cyano-2-[1-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[7-cyano-2-[1-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 175566940) is (3R)-1-[[7-cyano-2-[1-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[7-cyano-2-[1-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[7-cyano-2-[1-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid is Cc1ccccc1C1=CC=CC(Nc2nccc3cc(CNCCO)cnc23)(c2nc3cc(CN4CC[C@@](C)(C(=O)O)C4)cc(C#N)c3o2)C1C.
What is the InChIKey of (3R)-1-[[7-cyano-2-[1-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is BEBTWLRRXXJHTP-OIOHUXMSSA-N. The full InChI is InChI=1S/C40H41N7O4/c1-25-7-4-5-8-31(25)32-9-6-11-40(26(32)2,46-36-34-29(10-13-43-36)18-28(22-44-34)21-42-14-16-48)37-45-33-19-27(17-30(20-41)35(33)51-37)23-47-15-12-39(3,24-47)38(49)50/h4-11,13,17-19,22,26,42,48H,12,14-16,21,23-24H2,1-3H3,(H,43,46)(H,49,50)/t26?,39-,40?/m1/s1.
What are the key properties of (3R)-1-[[7-cyano-2-[1-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
(3R)-1-[[7-cyano-2-[1-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 683.81 g/mol, XLogP of 5.93, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[7-cyano-2-[1-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 175566940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).