(3R,4S)-3-[2-(2-chlorophenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-6-(hydroxymethyl)-3,4-dihydro-2H-chromen-4-ol

C22H22ClN3O3 — CID 162695095

IUPAC(3R,4S)-3-[2-(2-chlorophenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-6-(hydroxymethyl)-3,4-dihydro-2H-chromen-4-ol
SMILESOCc1ccc2c(c1)[C@H](O)[C@H](N1CCc3nc(-c4ccccc4Cl)[nH]c3C1)CO2
InChIInChI=1S/C22H22ClN3O3/c23-16-4-2-1-3-14(16)22-24-17-7-8-26(10-18(17)25-22)19-12-29-20-6-5-13(11-27)9-15(20)21(19)28/h1-6,9,19,21,27-28H,7-8,10-12H2,(H,24,25)/t19-,21+/m1/s1
InChIKeyYDHZXODBIYTOQL-CTNGQTDRSA-N
MW411.89 g/mol
LogP3.08
Rot. Bonds3

About (3R,4S)-3-[2-(2-chlorophenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-6-(hydroxymethyl)-3,4-dihydro-2H-chromen-4-ol

(3R,4S)-3-[2-(2-chlorophenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-6-(hydroxymethyl)-3,4-dihydro-2H-chromen-4-ol (PubChem CID 162695095) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is (3R,4S)-3-[2-(2-chlorophenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-6-(hydroxymethyl)-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name(3R,4S)-3-[2-(2-chlorophenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-6-(hydroxymethyl)-3,4-dihydro-2H-chromen-4-ol
PubChem CID162695095
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name(3R,4S)-3-[2-(2-chlorophenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-6-(hydroxymethyl)-3,4-dihydro-2H-chromen-4-ol
SMILESOCc1ccc2c(c1)[C@H](O)[C@H](N1CCc3nc(-c4ccccc4Cl)[nH]c3C1)CO2
InChIInChI=1S/C22H22ClN3O3/c23-16-4-2-1-3-14(16)22-24-17-7-8-26(10-18(17)25-22)19-12-29-20-6-5-13(11-27)9-15(20)21(19)28/h1-6,9,19,21,27-28H,7-8,10-12H2,(H,24,25)/t19-,21+/m1/s1
InChIKeyYDHZXODBIYTOQL-CTNGQTDRSA-N
XLogP3.08
TPSA81.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,4S)-3-[2-(2-chlorophenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-6-(hydroxymethyl)-3,4-dihydro-2H-chromen-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[2-(2-chlorophenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-6-(hydroxymethyl)-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of (3R,4S)-3-[2-(2-chlorophenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-6-(hydroxymethyl)-3,4-dihydro-2H-chromen-4-ol (CID 162695095) is (3R,4S)-3-[2-(2-chlorophenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-6-(hydroxymethyl)-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for (3R,4S)-3-[2-(2-chlorophenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-6-(hydroxymethyl)-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for (3R,4S)-3-[2-(2-chlorophenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-6-(hydroxymethyl)-3,4-dihydro-2H-chromen-4-ol is OCc1ccc2c(c1)[C@H](O)[C@H](N1CCc3nc(-c4ccccc4Cl)[nH]c3C1)CO2.
What is the InChIKey of (3R,4S)-3-[2-(2-chlorophenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-6-(hydroxymethyl)-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is YDHZXODBIYTOQL-CTNGQTDRSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c23-16-4-2-1-3-14(16)22-24-17-7-8-26(10-18(17)25-22)19-12-29-20-6-5-13(11-27)9-15(20)21(19)28/h1-6,9,19,21,27-28H,7-8,10-12H2,(H,24,25)/t19-,21+/m1/s1.
What are the key properties of (3R,4S)-3-[2-(2-chlorophenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-6-(hydroxymethyl)-3,4-dihydro-2H-chromen-4-ol?
(3R,4S)-3-[2-(2-chlorophenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-6-(hydroxymethyl)-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 411.89 g/mol, XLogP of 3.08, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[2-(2-chlorophenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-6-(hydroxymethyl)-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 162695095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).