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

C29H27N3O4 — CID 14403567

IUPAC(6S)-5-(2,2-diphenylacetyl)-1-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCOc1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1
InChIInChI=1S/C29H27N3O4/c1-36-23-14-12-20(13-15-23)17-31-19-30-24-18-32(26(29(34)35)16-25(24)31)28(33)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,19,26-27H,16-18H2,1H3,(H,34,35)/t26-/m0/s1
InChIKeyAVNPQIJSWMBPPU-SANMLTNESA-N
MW481.55 g/mol
LogP4.11
Rot. Bonds7

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

(6S)-5-(2,2-diphenylacetyl)-1-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 14403567) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is (6S)-5-(2,2-diphenylacetyl)-1-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-5-(2,2-diphenylacetyl)-1-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID14403567
Molecular FormulaC29H27N3O4
Molecular Weight481.55 g/mol
Exact Mass481.20
IUPAC Name(6S)-5-(2,2-diphenylacetyl)-1-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCOc1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1
InChIInChI=1S/C29H27N3O4/c1-36-23-14-12-20(13-15-23)17-31-19-30-24-18-32(26(29(34)35)16-25(24)31)28(33)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,19,26-27H,16-18H2,1H3,(H,34,35)/t26-/m0/s1
InChIKeyAVNPQIJSWMBPPU-SANMLTNESA-N
XLogP4.11
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-5-(2,2-diphenylacetyl)-1-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of (6S)-5-(2,2-diphenylacetyl)-1-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid (CID 14403567) is (6S)-5-(2,2-diphenylacetyl)-1-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for (6S)-5-(2,2-diphenylacetyl)-1-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for (6S)-5-(2,2-diphenylacetyl)-1-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid is COc1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1.
What is the InChIKey of (6S)-5-(2,2-diphenylacetyl)-1-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is AVNPQIJSWMBPPU-SANMLTNESA-N. The full InChI is InChI=1S/C29H27N3O4/c1-36-23-14-12-20(13-15-23)17-31-19-30-24-18-32(26(29(34)35)16-25(24)31)28(33)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,19,26-27H,16-18H2,1H3,(H,34,35)/t26-/m0/s1.
What are the key properties of (6S)-5-(2,2-diphenylacetyl)-1-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
(6S)-5-(2,2-diphenylacetyl)-1-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 481.55 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-(2,2-diphenylacetyl)-1-[(4-methoxyphenyl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 14403567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).