(1R,9aR)-1-[[methyl-[(6-methyl-1H-benzimidazol-2-yl)methyl]amino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol

C20H30N4O — CID 46984424

IUPAC(1R,9aR)-1-[[methyl-[(6-methyl-1H-benzimidazol-2-yl)methyl]amino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol
SMILESCc1ccc2nc(CN(C)C[C@]3(O)CCCN4CCCC[C@@H]43)[nH]c2c1
InChIInChI=1S/C20H30N4O/c1-15-7-8-16-17(12-15)22-19(21-16)13-23(2)14-20(25)9-5-11-24-10-4-3-6-18(20)24/h7-8,12,18,25H,3-6,9-11,13-14H2,1-2H3,(H,21,22)/t18-,20-/m1/s1
InChIKeyXVVHYEYJCRGPNK-UYAOXDASSA-N
MW342.49 g/mol
LogP2.68
Rot. Bonds4

About (1R,9aR)-1-[[methyl-[(6-methyl-1H-benzimidazol-2-yl)methyl]amino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol

(1R,9aR)-1-[[methyl-[(6-methyl-1H-benzimidazol-2-yl)methyl]amino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol (PubChem CID 46984424) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is (1R,9aR)-1-[[methyl-[(6-methyl-1H-benzimidazol-2-yl)methyl]amino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol.

Molecular Properties

Compound Name(1R,9aR)-1-[[methyl-[(6-methyl-1H-benzimidazol-2-yl)methyl]amino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol
PubChem CID46984424
Molecular FormulaC20H30N4O
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC Name(1R,9aR)-1-[[methyl-[(6-methyl-1H-benzimidazol-2-yl)methyl]amino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol
SMILESCc1ccc2nc(CN(C)C[C@]3(O)CCCN4CCCC[C@@H]43)[nH]c2c1
InChIInChI=1S/C20H30N4O/c1-15-7-8-16-17(12-15)22-19(21-16)13-23(2)14-20(25)9-5-11-24-10-4-3-6-18(20)24/h7-8,12,18,25H,3-6,9-11,13-14H2,1-2H3,(H,21,22)/t18-,20-/m1/s1
InChIKeyXVVHYEYJCRGPNK-UYAOXDASSA-N
XLogP2.68
TPSA55.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,9aR)-1-[[methyl-[(6-methyl-1H-benzimidazol-2-yl)methyl]amino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,9aR)-1-[[methyl-[(6-methyl-1H-benzimidazol-2-yl)methyl]amino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol?
The IUPAC name of (1R,9aR)-1-[[methyl-[(6-methyl-1H-benzimidazol-2-yl)methyl]amino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol (CID 46984424) is (1R,9aR)-1-[[methyl-[(6-methyl-1H-benzimidazol-2-yl)methyl]amino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol.
What is the SMILES notation for (1R,9aR)-1-[[methyl-[(6-methyl-1H-benzimidazol-2-yl)methyl]amino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol?
The canonical SMILES for (1R,9aR)-1-[[methyl-[(6-methyl-1H-benzimidazol-2-yl)methyl]amino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol is Cc1ccc2nc(CN(C)C[C@]3(O)CCCN4CCCC[C@@H]43)[nH]c2c1.
What is the InChIKey of (1R,9aR)-1-[[methyl-[(6-methyl-1H-benzimidazol-2-yl)methyl]amino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol?
The InChIKey is XVVHYEYJCRGPNK-UYAOXDASSA-N. The full InChI is InChI=1S/C20H30N4O/c1-15-7-8-16-17(12-15)22-19(21-16)13-23(2)14-20(25)9-5-11-24-10-4-3-6-18(20)24/h7-8,12,18,25H,3-6,9-11,13-14H2,1-2H3,(H,21,22)/t18-,20-/m1/s1.
What are the key properties of (1R,9aR)-1-[[methyl-[(6-methyl-1H-benzimidazol-2-yl)methyl]amino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol?
(1R,9aR)-1-[[methyl-[(6-methyl-1H-benzimidazol-2-yl)methyl]amino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol has a molecular weight of 342.49 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9aR)-1-[[methyl-[(6-methyl-1H-benzimidazol-2-yl)methyl]amino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol is sourced from PubChem (CID 46984424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).