(6S)-1-[(3-bromophenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid

C28H24BrN3O3 — CID 14403655

IUPAC(6S)-1-[(3-bromophenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2c(ncn2Cc2cccc(Br)c2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H24BrN3O3/c29-22-13-7-8-19(14-22)16-31-18-30-23-17-32(25(28(34)35)15-24(23)31)27(33)26(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,18,25-26H,15-17H2,(H,34,35)/t25-/m0/s1
InChIKeyKIAJSJGDERYIQI-VWLOTQADSA-N
MW530.42 g/mol
LogP4.86
Rot. Bonds6

About (6S)-1-[(3-bromophenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid

(6S)-1-[(3-bromophenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 14403655) has the molecular formula C28H24BrN3O3 and a molecular weight of 530.42 g/mol. Its IUPAC name is (6S)-1-[(3-bromophenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-1-[(3-bromophenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID14403655
Molecular FormulaC28H24BrN3O3
Molecular Weight530.42 g/mol
Exact Mass529.10
IUPAC Name(6S)-1-[(3-bromophenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2c(ncn2Cc2cccc(Br)c2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H24BrN3O3/c29-22-13-7-8-19(14-22)16-31-18-30-23-17-32(25(28(34)35)15-24(23)31)27(33)26(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,18,25-26H,15-17H2,(H,34,35)/t25-/m0/s1
InChIKeyKIAJSJGDERYIQI-VWLOTQADSA-N
XLogP4.86
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.42
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-[(3-bromophenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of (6S)-1-[(3-bromophenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid (CID 14403655) is (6S)-1-[(3-bromophenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for (6S)-1-[(3-bromophenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for (6S)-1-[(3-bromophenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid is O=C(O)[C@@H]1Cc2c(ncn2Cc2cccc(Br)c2)CN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (6S)-1-[(3-bromophenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is KIAJSJGDERYIQI-VWLOTQADSA-N. The full InChI is InChI=1S/C28H24BrN3O3/c29-22-13-7-8-19(14-22)16-31-18-30-23-17-32(25(28(34)35)15-24(23)31)27(33)26(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,18,25-26H,15-17H2,(H,34,35)/t25-/m0/s1.
What are the key properties of (6S)-1-[(3-bromophenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
(6S)-1-[(3-bromophenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 530.42 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[(3-bromophenyl)methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 14403655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).