3-[4-(2-ethylbutylamino)cyclohexyl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one

C29H40N6O2 — CID 155272688

IUPAC3-[4-(2-ethylbutylamino)cyclohexyl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one
SMILESCCC(CC)CNC1CCC(n2c(=O)[nH]c3cc(-c4cc(OC)c5ncnn5c4)c(C(C)C)cc32)CC1
InChIInChI=1S/C29H40N6O2/c1-6-19(7-2)15-30-21-8-10-22(11-9-21)35-26-14-23(18(3)4)24(13-25(26)33-29(35)36)20-12-27(37-5)28-31-17-32-34(28)16-20/h12-14,16-19,21-22,30H,6-11,15H2,1-5H3,(H,33,36)
InChIKeyQZQQVBQLXLJDSA-UHFFFAOYSA-N
MW504.68 g/mol
LogP5.68
Rot. Bonds9

About 3-[4-(2-ethylbutylamino)cyclohexyl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one

3-[4-(2-ethylbutylamino)cyclohexyl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one (PubChem CID 155272688) has the molecular formula C29H40N6O2 and a molecular weight of 504.68 g/mol. Its IUPAC name is 3-[4-(2-ethylbutylamino)cyclohexyl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[4-(2-ethylbutylamino)cyclohexyl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one
PubChem CID155272688
Molecular FormulaC29H40N6O2
Molecular Weight504.68 g/mol
Exact Mass504.32
IUPAC Name3-[4-(2-ethylbutylamino)cyclohexyl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one
SMILESCCC(CC)CNC1CCC(n2c(=O)[nH]c3cc(-c4cc(OC)c5ncnn5c4)c(C(C)C)cc32)CC1
InChIInChI=1S/C29H40N6O2/c1-6-19(7-2)15-30-21-8-10-22(11-9-21)35-26-14-23(18(3)4)24(13-25(26)33-29(35)36)20-12-27(37-5)28-31-17-32-34(28)16-20/h12-14,16-19,21-22,30H,6-11,15H2,1-5H3,(H,33,36)
InChIKeyQZQQVBQLXLJDSA-UHFFFAOYSA-N
XLogP5.68
TPSA89.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.68
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[4-(2-ethylbutylamino)cyclohexyl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-ethylbutylamino)cyclohexyl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one?
The IUPAC name of 3-[4-(2-ethylbutylamino)cyclohexyl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one (CID 155272688) is 3-[4-(2-ethylbutylamino)cyclohexyl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[4-(2-ethylbutylamino)cyclohexyl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one?
The canonical SMILES for 3-[4-(2-ethylbutylamino)cyclohexyl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one is CCC(CC)CNC1CCC(n2c(=O)[nH]c3cc(-c4cc(OC)c5ncnn5c4)c(C(C)C)cc32)CC1.
What is the InChIKey of 3-[4-(2-ethylbutylamino)cyclohexyl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one?
The InChIKey is QZQQVBQLXLJDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O2/c1-6-19(7-2)15-30-21-8-10-22(11-9-21)35-26-14-23(18(3)4)24(13-25(26)33-29(35)36)20-12-27(37-5)28-31-17-32-34(28)16-20/h12-14,16-19,21-22,30H,6-11,15H2,1-5H3,(H,33,36).
What are the key properties of 3-[4-(2-ethylbutylamino)cyclohexyl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one?
3-[4-(2-ethylbutylamino)cyclohexyl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one has a molecular weight of 504.68 g/mol, XLogP of 5.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-ethylbutylamino)cyclohexyl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one is sourced from PubChem (CID 155272688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).