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

C33H37N3O3 — CID 14403488

IUPAC(6S)-1-[2-(1-adamantyl)ethyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2c(ncn2CCC23CC4CC(CC(C4)C2)C3)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H37N3O3/c37-31(30(25-7-3-1-4-8-25)26-9-5-2-6-10-26)36-20-27-28(16-29(36)32(38)39)35(21-34-27)12-11-33-17-22-13-23(18-33)15-24(14-22)19-33/h1-10,21-24,29-30H,11-20H2,(H,38,39)/t22?,23?,24?,29-,33?/m0/s1
InChIKeyVSYNLPAHAJWVSF-NGYFYKNKSA-N
MW523.68 g/mol
LogP5.66
Rot. Bonds7

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

(6S)-1-[2-(1-adamantyl)ethyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 14403488) has the molecular formula C33H37N3O3 and a molecular weight of 523.68 g/mol. Its IUPAC name is (6S)-1-[2-(1-adamantyl)ethyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-1-[2-(1-adamantyl)ethyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID14403488
Molecular FormulaC33H37N3O3
Molecular Weight523.68 g/mol
Exact Mass523.28
IUPAC Name(6S)-1-[2-(1-adamantyl)ethyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2c(ncn2CCC23CC4CC(CC(C4)C2)C3)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H37N3O3/c37-31(30(25-7-3-1-4-8-25)26-9-5-2-6-10-26)36-20-27-28(16-29(36)32(38)39)35(21-34-27)12-11-33-17-22-13-23(18-33)15-24(14-22)19-33/h1-10,21-24,29-30H,11-20H2,(H,38,39)/t22?,23?,24?,29-,33?/m0/s1
InChIKeyVSYNLPAHAJWVSF-NGYFYKNKSA-N
XLogP5.66
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.68
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-[2-(1-adamantyl)ethyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of (6S)-1-[2-(1-adamantyl)ethyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid (CID 14403488) is (6S)-1-[2-(1-adamantyl)ethyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for (6S)-1-[2-(1-adamantyl)ethyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for (6S)-1-[2-(1-adamantyl)ethyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid is O=C(O)[C@@H]1Cc2c(ncn2CCC23CC4CC(CC(C4)C2)C3)CN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (6S)-1-[2-(1-adamantyl)ethyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is VSYNLPAHAJWVSF-NGYFYKNKSA-N. The full InChI is InChI=1S/C33H37N3O3/c37-31(30(25-7-3-1-4-8-25)26-9-5-2-6-10-26)36-20-27-28(16-29(36)32(38)39)35(21-34-27)12-11-33-17-22-13-23(18-33)15-24(14-22)19-33/h1-10,21-24,29-30H,11-20H2,(H,38,39)/t22?,23?,24?,29-,33?/m0/s1.
What are the key properties of (6S)-1-[2-(1-adamantyl)ethyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid?
(6S)-1-[2-(1-adamantyl)ethyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 523.68 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[2-(1-adamantyl)ethyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 14403488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).