(4S)-5-(1H-imidazol-5-ylmethyl)-4-(1-prop-2-enylbenzimidazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine

C20H21N7 — CID 95727621

IUPAC(4S)-5-(1H-imidazol-5-ylmethyl)-4-(1-prop-2-enylbenzimidazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
SMILESC=CCn1c([C@@H]2c3nc[nH]c3CCN2Cc2cnc[nH]2)nc2ccccc21
InChIInChI=1S/C20H21N7/c1-2-8-27-17-6-4-3-5-15(17)25-20(27)19-18-16(23-13-24-18)7-9-26(19)11-14-10-21-12-22-14/h2-6,10,12-13,19H,1,7-9,11H2,(H,21,22)(H,23,24)/t19-/m0/s1
InChIKeyFLFDUWUJYYESRG-IBGZPJMESA-N
MW359.44 g/mol
LogP2.82
Rot. Bonds5

About (4S)-5-(1H-imidazol-5-ylmethyl)-4-(1-prop-2-enylbenzimidazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine

(4S)-5-(1H-imidazol-5-ylmethyl)-4-(1-prop-2-enylbenzimidazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine (PubChem CID 95727621) has the molecular formula C20H21N7 and a molecular weight of 359.44 g/mol. Its IUPAC name is (4S)-5-(1H-imidazol-5-ylmethyl)-4-(1-prop-2-enylbenzimidazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine.

Molecular Properties

Compound Name(4S)-5-(1H-imidazol-5-ylmethyl)-4-(1-prop-2-enylbenzimidazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
PubChem CID95727621
Molecular FormulaC20H21N7
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Name(4S)-5-(1H-imidazol-5-ylmethyl)-4-(1-prop-2-enylbenzimidazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
SMILESC=CCn1c([C@@H]2c3nc[nH]c3CCN2Cc2cnc[nH]2)nc2ccccc21
InChIInChI=1S/C20H21N7/c1-2-8-27-17-6-4-3-5-15(17)25-20(27)19-18-16(23-13-24-18)7-9-26(19)11-14-10-21-12-22-14/h2-6,10,12-13,19H,1,7-9,11H2,(H,21,22)(H,23,24)/t19-/m0/s1
InChIKeyFLFDUWUJYYESRG-IBGZPJMESA-N
XLogP2.82
TPSA78.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[3-[2-(1H-imidazol-5-yl)ethyl]-5-phenylimidazol-4-yl]-1-prop-2-enylbenzimidazole
CID 50959483
(4S)-4-(1-butylbenzimidazol-2-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine
CID 95195444
5-[(2-ethylphenyl)methyl]-4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 56720073
5-(furan-2-ylmethyl)-4-(1-methylindol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 56895048
2-fluoro-1-prop-2-enylbenzimidazole
CID 70361625
2-methyl-1-prop-2-enylbenzimidazole;vanadium;trichloride
CID 173061092
4-(4-chlorophenyl)-5-(1H-pyrazol-5-ylmethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 167912628
2-chloro-1-prop-2-enylbenzimidazole
CID 39916426
5-(1H-imidazol-5-ylmethyl)-7-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 165419594
5-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 56719547
5-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 50968286
(4R)-5-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 95203763

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(1H-imidazol-5-ylmethyl)-4-(1-prop-2-enylbenzimidazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine?
The IUPAC name of (4S)-5-(1H-imidazol-5-ylmethyl)-4-(1-prop-2-enylbenzimidazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine (CID 95727621) is (4S)-5-(1H-imidazol-5-ylmethyl)-4-(1-prop-2-enylbenzimidazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine.
What is the SMILES notation for (4S)-5-(1H-imidazol-5-ylmethyl)-4-(1-prop-2-enylbenzimidazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine?
The canonical SMILES for (4S)-5-(1H-imidazol-5-ylmethyl)-4-(1-prop-2-enylbenzimidazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine is C=CCn1c([C@@H]2c3nc[nH]c3CCN2Cc2cnc[nH]2)nc2ccccc21.
What is the InChIKey of (4S)-5-(1H-imidazol-5-ylmethyl)-4-(1-prop-2-enylbenzimidazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine?
The InChIKey is FLFDUWUJYYESRG-IBGZPJMESA-N. The full InChI is InChI=1S/C20H21N7/c1-2-8-27-17-6-4-3-5-15(17)25-20(27)19-18-16(23-13-24-18)7-9-26(19)11-14-10-21-12-22-14/h2-6,10,12-13,19H,1,7-9,11H2,(H,21,22)(H,23,24)/t19-/m0/s1.
What are the key properties of (4S)-5-(1H-imidazol-5-ylmethyl)-4-(1-prop-2-enylbenzimidazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine?
(4S)-5-(1H-imidazol-5-ylmethyl)-4-(1-prop-2-enylbenzimidazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine has a molecular weight of 359.44 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(1H-imidazol-5-ylmethyl)-4-(1-prop-2-enylbenzimidazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine is sourced from PubChem (CID 95727621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).