benzyl (6S)-1-benzyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate

C21H21N3O2 — CID 170602194

IUPACbenzyl (6S)-1-benzyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1Cc2c(ncn2Cc2ccccc2)CN1
InChIInChI=1S/C21H21N3O2/c25-21(26-14-17-9-5-2-6-10-17)18-11-20-19(12-22-18)23-15-24(20)13-16-7-3-1-4-8-16/h1-10,15,18,22H,11-14H2/t18-/m0/s1
InChIKeyFFQJQKOFRPDWLZ-SFHVURJKSA-N
MW347.42 g/mol
LogP2.69
Rot. Bonds5

About benzyl (6S)-1-benzyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate

benzyl (6S)-1-benzyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 170602194) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is benzyl (6S)-1-benzyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namebenzyl (6S)-1-benzyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate
PubChem CID170602194
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Namebenzyl (6S)-1-benzyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1Cc2c(ncn2Cc2ccccc2)CN1
InChIInChI=1S/C21H21N3O2/c25-21(26-14-17-9-5-2-6-10-17)18-11-20-19(12-22-18)23-15-24(20)13-16-7-3-1-4-8-16/h1-10,15,18,22H,11-14H2/t18-/m0/s1
InChIKeyFFQJQKOFRPDWLZ-SFHVURJKSA-N
XLogP2.69
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid;dihydrochloride
CID 14403762
methyl 1-[(3-methyl-4-nitrophenyl)methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate
CID 14457530
1-[(4-methoxy-3-methylphenyl)methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 21249250
benzyl (3S)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 27282144
benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;2,3-dihydroxybutanedioic acid
CID 70089029
benzyl 6-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 139684368
(4-bromophenyl)methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 104895733
methyl (6S)-5-acetyl-3-benzyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 14457639
benzyl 1-benzyl-4-oxoazetidine-2-carboxylate
CID 14759715
dibenzyl 1-benzylazetidine-2,4-dicarboxylate
CID 14654391
methyl 3-benzyl-5-methylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 74443171
benzyl 1,3-thiazolidine-4-carboxylate;hydrochloride
CID 70055979

Frequently Asked Questions

What is the IUPAC name of benzyl (6S)-1-benzyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate?
The IUPAC name of benzyl (6S)-1-benzyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate (CID 170602194) is benzyl (6S)-1-benzyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate.
What is the SMILES notation for benzyl (6S)-1-benzyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate?
The canonical SMILES for benzyl (6S)-1-benzyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate is O=C(OCc1ccccc1)[C@@H]1Cc2c(ncn2Cc2ccccc2)CN1.
What is the InChIKey of benzyl (6S)-1-benzyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate?
The InChIKey is FFQJQKOFRPDWLZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21N3O2/c25-21(26-14-17-9-5-2-6-10-17)18-11-20-19(12-22-18)23-15-24(20)13-16-7-3-1-4-8-16/h1-10,15,18,22H,11-14H2/t18-/m0/s1.
What are the key properties of benzyl (6S)-1-benzyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate?
benzyl (6S)-1-benzyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6S)-1-benzyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 170602194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).