(3S)-2-benzyl-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline

C20H21N3 — CID 67667874

IUPAC(3S)-2-benzyl-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline
SMILESc1ccc(CN2Cc3ccccc3C[C@H]2Cn2ccnc2)cc1
InChIInChI=1S/C20H21N3/c1-2-6-17(7-3-1)13-23-14-19-9-5-4-8-18(19)12-20(23)15-22-11-10-21-16-22/h1-11,16,20H,12-15H2/t20-/m0/s1
InChIKeyNZZNRKJUCRBSDZ-FQEVSTJZSA-N
MW303.41 g/mol
LogP3.51
Rot. Bonds4

About (3S)-2-benzyl-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline

(3S)-2-benzyl-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 67667874) has the molecular formula C20H21N3 and a molecular weight of 303.41 g/mol. Its IUPAC name is (3S)-2-benzyl-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(3S)-2-benzyl-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID67667874
Molecular FormulaC20H21N3
Molecular Weight303.41 g/mol
Exact Mass303.17
IUPAC Name(3S)-2-benzyl-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline
SMILESc1ccc(CN2Cc3ccccc3C[C@H]2Cn2ccnc2)cc1
InChIInChI=1S/C20H21N3/c1-2-6-17(7-3-1)13-23-14-19-9-5-4-8-18(19)12-20(23)15-22-11-10-21-16-22/h1-11,16,20H,12-15H2/t20-/m0/s1
InChIKeyNZZNRKJUCRBSDZ-FQEVSTJZSA-N
XLogP3.51
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Bifonazole
CID 2378
1-Benzylimidazole
CID 77918
Flutrimazole
CID 3401
1H-Imidazole, 2-methyl-1-(phenylmethyl)-
CID 83699
1-Benzyl-3-methylimidazolium Chloride
CID 10560335
Efetozole
CID 208911
1-(biphenyl-4-ylmethyl)-1H-imidazole
CID 12229396
1-Benzyl-3-cetyl-2-methylimidazolium iodide
CID 10436839
1-(3,4-dihydronaphthalen-2-yl)-1H-imidazole
CID 3021558
Dechloroclotrimazole
CID 618231
1-(1-Biphenyl-4-yl-2-phenyl-ethyl)-1H-imidazole
CID 13416469
1-(4-iodobenzyl)-1H-imidazole
CID 15984072

Frequently Asked Questions

What is the IUPAC name of (3S)-2-benzyl-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (3S)-2-benzyl-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline (CID 67667874) is (3S)-2-benzyl-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (3S)-2-benzyl-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (3S)-2-benzyl-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline is c1ccc(CN2Cc3ccccc3C[C@H]2Cn2ccnc2)cc1.
What is the InChIKey of (3S)-2-benzyl-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is NZZNRKJUCRBSDZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H21N3/c1-2-6-17(7-3-1)13-23-14-19-9-5-4-8-18(19)12-20(23)15-22-11-10-21-16-22/h1-11,16,20H,12-15H2/t20-/m0/s1.
What are the key properties of (3S)-2-benzyl-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline?
(3S)-2-benzyl-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 303.41 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-benzyl-3-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 67667874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).