(4aS,8aS)-2-[3-(benzimidazol-1-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C19H27N3 — CID 29209446

IUPAC(4aS,8aS)-2-[3-(benzimidazol-1-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESc1ccc2c(c1)ncn2CCCN1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C19H27N3/c1-2-7-17-14-21(13-10-16(17)6-1)11-5-12-22-15-20-18-8-3-4-9-19(18)22/h3-4,8-9,15-17H,1-2,5-7,10-14H2/t16-,17+/m0/s1
InChIKeyOTCMBFXIESONIH-DLBZAZTESA-N
MW297.45 g/mol
LogP3.94
Rot. Bonds4

About (4aS,8aS)-2-[3-(benzimidazol-1-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

(4aS,8aS)-2-[3-(benzimidazol-1-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 29209446) has the molecular formula C19H27N3 and a molecular weight of 297.45 g/mol. Its IUPAC name is (4aS,8aS)-2-[3-(benzimidazol-1-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name(4aS,8aS)-2-[3-(benzimidazol-1-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID29209446
Molecular FormulaC19H27N3
Molecular Weight297.45 g/mol
Exact Mass297.22
IUPAC Name(4aS,8aS)-2-[3-(benzimidazol-1-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESc1ccc2c(c1)ncn2CCCN1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C19H27N3/c1-2-7-17-14-21(13-10-16(17)6-1)11-5-12-22-15-20-18-8-3-4-9-19(18)22/h3-4,8-9,15-17H,1-2,5-7,10-14H2/t16-,17+/m0/s1
InChIKeyOTCMBFXIESONIH-DLBZAZTESA-N
XLogP3.94
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(benzimidazol-1-yl)propyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43121675
1-[4-[4-(2-chlorophenyl)piperidin-1-yl]butyl]benzimidazole
CID 118386910
[1-[3-(benzimidazol-1-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 54135393
N-[3-(benzimidazol-1-yl)propyl]thian-3-amine
CID 62872143
1-(6-chlorohexyl)benzimidazole
CID 62228178
bis(1-butylbenzimidazole);ethane
CID 142164287
1-[3-[3-(benzimidazol-1-yl)propyldisulfanyl]propyl]benzimidazole
CID 159358672
cyclohexyl 4-(benzimidazol-1-yl)butanoate
CID 58743722
1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]benzimidazole
CID 135098174
1-[2-[2-(benzimidazol-1-yl)ethoxy]ethyl]benzimidazole
CID 5190432
3-(benzimidazol-1-yl)propyl-trichlorosilane
CID 59630441
1-[2-[(3R)-3-methylpiperidin-1-yl]sulfonylethyl]benzimidazole
CID 41421069

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-2-[3-(benzimidazol-1-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of (4aS,8aS)-2-[3-(benzimidazol-1-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 29209446) is (4aS,8aS)-2-[3-(benzimidazol-1-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for (4aS,8aS)-2-[3-(benzimidazol-1-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for (4aS,8aS)-2-[3-(benzimidazol-1-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is c1ccc2c(c1)ncn2CCCN1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of (4aS,8aS)-2-[3-(benzimidazol-1-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is OTCMBFXIESONIH-DLBZAZTESA-N. The full InChI is InChI=1S/C19H27N3/c1-2-7-17-14-21(13-10-16(17)6-1)11-5-12-22-15-20-18-8-3-4-9-19(18)22/h3-4,8-9,15-17H,1-2,5-7,10-14H2/t16-,17+/m0/s1.
What are the key properties of (4aS,8aS)-2-[3-(benzimidazol-1-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
(4aS,8aS)-2-[3-(benzimidazol-1-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 297.45 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-2-[3-(benzimidazol-1-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 29209446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).