(6S)-1-benzyl-5-[2,2-bis(4-chlorophenyl)acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid

C28H23Cl2N3O3 — CID 14403500

IUPAC(6S)-1-benzyl-5-[2,2-bis(4-chlorophenyl)acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2c(ncn2Cc2ccccc2)CN1C(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C28H23Cl2N3O3/c29-21-10-6-19(7-11-21)26(20-8-12-22(30)13-9-20)27(34)33-16-23-24(14-25(33)28(35)36)32(17-31-23)15-18-4-2-1-3-5-18/h1-13,17,25-26H,14-16H2,(H,35,36)/t25-/m0/s1
InChIKeyRGAGUHBLKQOAIG-VWLOTQADSA-N
MW520.42 g/mol
LogP5.41
Rot. Bonds6

About (6S)-1-benzyl-5-[2,2-bis(4-chlorophenyl)acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid

(6S)-1-benzyl-5-[2,2-bis(4-chlorophenyl)acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 14403500) has the molecular formula C28H23Cl2N3O3 and a molecular weight of 520.42 g/mol. Its IUPAC name is (6S)-1-benzyl-5-[2,2-bis(4-chlorophenyl)acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-1-benzyl-5-[2,2-bis(4-chlorophenyl)acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID14403500
Molecular FormulaC28H23Cl2N3O3
Molecular Weight520.42 g/mol
Exact Mass519.11
IUPAC Name(6S)-1-benzyl-5-[2,2-bis(4-chlorophenyl)acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2c(ncn2Cc2ccccc2)CN1C(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C28H23Cl2N3O3/c29-21-10-6-19(7-11-21)26(20-8-12-22(30)13-9-20)27(34)33-16-23-24(14-25(33)28(35)36)32(17-31-23)15-18-4-2-1-3-5-18/h1-13,17,25-26H,14-16H2,(H,35,36)/t25-/m0/s1
InChIKeyRGAGUHBLKQOAIG-VWLOTQADSA-N
XLogP5.41
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.42
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-benzyl-5-[2,2-bis(4-chlorophenyl)acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of (6S)-1-benzyl-5-[2,2-bis(4-chlorophenyl)acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid (CID 14403500) is (6S)-1-benzyl-5-[2,2-bis(4-chlorophenyl)acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for (6S)-1-benzyl-5-[2,2-bis(4-chlorophenyl)acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for (6S)-1-benzyl-5-[2,2-bis(4-chlorophenyl)acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid is O=C(O)[C@@H]1Cc2c(ncn2Cc2ccccc2)CN1C(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (6S)-1-benzyl-5-[2,2-bis(4-chlorophenyl)acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is RGAGUHBLKQOAIG-VWLOTQADSA-N. The full InChI is InChI=1S/C28H23Cl2N3O3/c29-21-10-6-19(7-11-21)26(20-8-12-22(30)13-9-20)27(34)33-16-23-24(14-25(33)28(35)36)32(17-31-23)15-18-4-2-1-3-5-18/h1-13,17,25-26H,14-16H2,(H,35,36)/t25-/m0/s1.
What are the key properties of (6S)-1-benzyl-5-[2,2-bis(4-chlorophenyl)acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
(6S)-1-benzyl-5-[2,2-bis(4-chlorophenyl)acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 520.42 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-benzyl-5-[2,2-bis(4-chlorophenyl)acetyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 14403500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).