2-[[3-[3-[7-cyano-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid

C32H28N6O5 — CID 135148316

IUPAC2-[[3-[3-[7-cyano-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid
SMILESCc1c(NC(=O)c2nc3c(n2C)CCN(C(=O)O)C3)cccc1-c1cccc(-c2nc3cc(CO)cc(C#N)c3o2)c1C
InChIInChI=1S/C32H28N6O5/c1-17-21(6-4-8-23(17)31-36-25-13-19(16-39)12-20(14-33)28(25)43-31)22-7-5-9-24(18(22)2)35-30(40)29-34-26-15-38(32(41)42)11-10-27(26)37(29)3/h4-9,12-13,39H,10-11,15-16H2,1-3H3,(H,35,40)(H,41,42)
InChIKeyRULKCLJLCDBJDV-UHFFFAOYSA-N
MW576.61 g/mol
LogP5.16
Rot. Bonds5

About 2-[[3-[3-[7-cyano-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid

2-[[3-[3-[7-cyano-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid (PubChem CID 135148316) has the molecular formula C32H28N6O5 and a molecular weight of 576.61 g/mol. Its IUPAC name is 2-[[3-[3-[7-cyano-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[3-[3-[7-cyano-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid
PubChem CID135148316
Molecular FormulaC32H28N6O5
Molecular Weight576.61 g/mol
Exact Mass576.21
IUPAC Name2-[[3-[3-[7-cyano-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid
SMILESCc1c(NC(=O)c2nc3c(n2C)CCN(C(=O)O)C3)cccc1-c1cccc(-c2nc3cc(CO)cc(C#N)c3o2)c1C
InChIInChI=1S/C32H28N6O5/c1-17-21(6-4-8-23(17)31-36-25-13-19(16-39)12-20(14-33)28(25)43-31)22-7-5-9-24(18(22)2)35-30(40)29-34-26-15-38(32(41)42)11-10-27(26)37(29)3/h4-9,12-13,39H,10-11,15-16H2,1-3H3,(H,35,40)(H,41,42)
InChIKeyRULKCLJLCDBJDV-UHFFFAOYSA-N
XLogP5.16
TPSA157.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.61
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[3-[3-[7-cyano-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-[7-cyano-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid?
The IUPAC name of 2-[[3-[3-[7-cyano-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid (CID 135148316) is 2-[[3-[3-[7-cyano-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-[[3-[3-[7-cyano-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid?
The canonical SMILES for 2-[[3-[3-[7-cyano-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid is Cc1c(NC(=O)c2nc3c(n2C)CCN(C(=O)O)C3)cccc1-c1cccc(-c2nc3cc(CO)cc(C#N)c3o2)c1C.
What is the InChIKey of 2-[[3-[3-[7-cyano-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid?
The InChIKey is RULKCLJLCDBJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N6O5/c1-17-21(6-4-8-23(17)31-36-25-13-19(16-39)12-20(14-33)28(25)43-31)22-7-5-9-24(18(22)2)35-30(40)29-34-26-15-38(32(41)42)11-10-27(26)37(29)3/h4-9,12-13,39H,10-11,15-16H2,1-3H3,(H,35,40)(H,41,42).
What are the key properties of 2-[[3-[3-[7-cyano-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid?
2-[[3-[3-[7-cyano-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid has a molecular weight of 576.61 g/mol, XLogP of 5.16, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-[7-cyano-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 135148316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).