2-(6-chloro-1H-benzimidazol-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline

C16H20ClN3 — CID 66470272

IUPAC2-(6-chloro-1H-benzimidazol-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
SMILESClc1ccc2nc(C3CCC4CCCCC4N3)[nH]c2c1
InChIInChI=1S/C16H20ClN3/c17-11-6-8-13-15(9-11)20-16(19-13)14-7-5-10-3-1-2-4-12(10)18-14/h6,8-10,12,14,18H,1-5,7H2,(H,19,20)
InChIKeyGFUVTONAOOLQOD-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.20
Rot. Bonds1

About 2-(6-chloro-1H-benzimidazol-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline

2-(6-chloro-1H-benzimidazol-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline (PubChem CID 66470272) has the molecular formula C16H20ClN3 and a molecular weight of 289.81 g/mol. Its IUPAC name is 2-(6-chloro-1H-benzimidazol-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline.

Molecular Properties

Compound Name2-(6-chloro-1H-benzimidazol-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
PubChem CID66470272
Molecular FormulaC16H20ClN3
Molecular Weight289.81 g/mol
Exact Mass289.13
IUPAC Name2-(6-chloro-1H-benzimidazol-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
SMILESClc1ccc2nc(C3CCC4CCCCC4N3)[nH]c2c1
InChIInChI=1S/C16H20ClN3/c17-11-6-8-13-15(9-11)20-16(19-13)14-7-5-10-3-1-2-4-12(10)18-14/h6,8-10,12,14,18H,1-5,7H2,(H,19,20)
InChIKeyGFUVTONAOOLQOD-UHFFFAOYSA-N
XLogP4.20
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1H-benzimidazol-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The IUPAC name of 2-(6-chloro-1H-benzimidazol-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline (CID 66470272) is 2-(6-chloro-1H-benzimidazol-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline.
What is the SMILES notation for 2-(6-chloro-1H-benzimidazol-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The canonical SMILES for 2-(6-chloro-1H-benzimidazol-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline is Clc1ccc2nc(C3CCC4CCCCC4N3)[nH]c2c1.
What is the InChIKey of 2-(6-chloro-1H-benzimidazol-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The InChIKey is GFUVTONAOOLQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3/c17-11-6-8-13-15(9-11)20-16(19-13)14-7-5-10-3-1-2-4-12(10)18-14/h6,8-10,12,14,18H,1-5,7H2,(H,19,20).
What are the key properties of 2-(6-chloro-1H-benzimidazol-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
2-(6-chloro-1H-benzimidazol-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline has a molecular weight of 289.81 g/mol, XLogP of 4.20, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1H-benzimidazol-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline is sourced from PubChem (CID 66470272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).