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

C27H24N4O3 — CID 15105583

IUPAC(6S)-5-(2,2-diphenylacetyl)-1-(pyridin-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2c(ncn2Cc2cccnc2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H24N4O3/c32-26(25(20-9-3-1-4-10-20)21-11-5-2-6-12-21)31-17-22-23(14-24(31)27(33)34)30(18-29-22)16-19-8-7-13-28-15-19/h1-13,15,18,24-25H,14,16-17H2,(H,33,34)/t24-/m0/s1
InChIKeyVMODHRMGBXVUAN-DEOSSOPVSA-N
MW452.51 g/mol
LogP3.50
Rot. Bonds6

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

(6S)-5-(2,2-diphenylacetyl)-1-(pyridin-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 15105583) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is (6S)-5-(2,2-diphenylacetyl)-1-(pyridin-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-5-(2,2-diphenylacetyl)-1-(pyridin-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID15105583
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name(6S)-5-(2,2-diphenylacetyl)-1-(pyridin-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2c(ncn2Cc2cccnc2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H24N4O3/c32-26(25(20-9-3-1-4-10-20)21-11-5-2-6-12-21)31-17-22-23(14-24(31)27(33)34)30(18-29-22)16-19-8-7-13-28-15-19/h1-13,15,18,24-25H,14,16-17H2,(H,33,34)/t24-/m0/s1
InChIKeyVMODHRMGBXVUAN-DEOSSOPVSA-N
XLogP3.50
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.50
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-(pyridin-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of (6S)-5-(2,2-diphenylacetyl)-1-(pyridin-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid (CID 15105583) is (6S)-5-(2,2-diphenylacetyl)-1-(pyridin-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for (6S)-5-(2,2-diphenylacetyl)-1-(pyridin-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for (6S)-5-(2,2-diphenylacetyl)-1-(pyridin-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid is O=C(O)[C@@H]1Cc2c(ncn2Cc2cccnc2)CN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (6S)-5-(2,2-diphenylacetyl)-1-(pyridin-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is VMODHRMGBXVUAN-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H24N4O3/c32-26(25(20-9-3-1-4-10-20)21-11-5-2-6-12-21)31-17-22-23(14-24(31)27(33)34)30(18-29-22)16-19-8-7-13-28-15-19/h1-13,15,18,24-25H,14,16-17H2,(H,33,34)/t24-/m0/s1.
What are the key properties of (6S)-5-(2,2-diphenylacetyl)-1-(pyridin-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
(6S)-5-(2,2-diphenylacetyl)-1-(pyridin-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 452.51 g/mol, XLogP of 3.50, 6 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-(pyridin-3-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 15105583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).