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

C33H37N3O3 — CID 67831863

IUPAC(6S)-4-[2-(1-adamantyl)ethyl]-5-(2,2-diphenylacetyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2[nH]cnc2C(CCC23CC4CC(CC(C4)C2)C3)N1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H37N3O3/c37-31(29(24-7-3-1-4-8-24)25-9-5-2-6-10-25)36-27(30-26(34-20-35-30)16-28(36)32(38)39)11-12-33-17-21-13-22(18-33)15-23(14-21)19-33/h1-10,20-23,27-29H,11-19H2,(H,34,35)(H,38,39)/t21?,22?,23?,27?,28-,33?/m0/s1
InChIKeyARWRIZKHUFIIPT-ASKRPKNUSA-N
MW523.68 g/mol
LogP6.12
Rot. Bonds7

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

(6S)-4-[2-(1-adamantyl)ethyl]-5-(2,2-diphenylacetyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 67831863) has the molecular formula C33H37N3O3 and a molecular weight of 523.68 g/mol. Its IUPAC name is (6S)-4-[2-(1-adamantyl)ethyl]-5-(2,2-diphenylacetyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-4-[2-(1-adamantyl)ethyl]-5-(2,2-diphenylacetyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID67831863
Molecular FormulaC33H37N3O3
Molecular Weight523.68 g/mol
Exact Mass523.28
IUPAC Name(6S)-4-[2-(1-adamantyl)ethyl]-5-(2,2-diphenylacetyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2[nH]cnc2C(CCC23CC4CC(CC(C4)C2)C3)N1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H37N3O3/c37-31(29(24-7-3-1-4-8-24)25-9-5-2-6-10-25)36-27(30-26(34-20-35-30)16-28(36)32(38)39)11-12-33-17-21-13-22(18-33)15-23(14-21)19-33/h1-10,20-23,27-29H,11-19H2,(H,34,35)(H,38,39)/t21?,22?,23?,27?,28-,33?/m0/s1
InChIKeyARWRIZKHUFIIPT-ASKRPKNUSA-N
XLogP6.12
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.68
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-[2-(1-adamantyl)ethyl]-5-(2,2-diphenylacetyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of (6S)-4-[2-(1-adamantyl)ethyl]-5-(2,2-diphenylacetyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (CID 67831863) is (6S)-4-[2-(1-adamantyl)ethyl]-5-(2,2-diphenylacetyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for (6S)-4-[2-(1-adamantyl)ethyl]-5-(2,2-diphenylacetyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for (6S)-4-[2-(1-adamantyl)ethyl]-5-(2,2-diphenylacetyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is O=C(O)[C@@H]1Cc2[nH]cnc2C(CCC23CC4CC(CC(C4)C2)C3)N1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (6S)-4-[2-(1-adamantyl)ethyl]-5-(2,2-diphenylacetyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is ARWRIZKHUFIIPT-ASKRPKNUSA-N. The full InChI is InChI=1S/C33H37N3O3/c37-31(29(24-7-3-1-4-8-24)25-9-5-2-6-10-25)36-27(30-26(34-20-35-30)16-28(36)32(38)39)11-12-33-17-21-13-22(18-33)15-23(14-21)19-33/h1-10,20-23,27-29H,11-19H2,(H,34,35)(H,38,39)/t21?,22?,23?,27?,28-,33?/m0/s1.
What are the key properties of (6S)-4-[2-(1-adamantyl)ethyl]-5-(2,2-diphenylacetyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
(6S)-4-[2-(1-adamantyl)ethyl]-5-(2,2-diphenylacetyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 523.68 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[2-(1-adamantyl)ethyl]-5-(2,2-diphenylacetyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 67831863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).