2-[3-[1-(isoquinolin-1-ylmethyl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide

C25H27N5O2 — CID 46880240

IUPAC2-[3-[1-(isoquinolin-1-ylmethyl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1c(=O)n(C2CCN(Cc3nccc4ccccc34)CC2)c2ccccc21
InChIInChI=1S/C25H27N5O2/c1-26-24(31)17-29-22-8-4-5-9-23(22)30(25(29)32)19-11-14-28(15-12-19)16-21-20-7-3-2-6-18(20)10-13-27-21/h2-10,13,19H,11-12,14-17H2,1H3,(H,26,31)
InChIKeyJTZDOEUJZWVVLB-UHFFFAOYSA-N
MW429.52 g/mol
LogP2.93
Rot. Bonds5

About 2-[3-[1-(isoquinolin-1-ylmethyl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide

2-[3-[1-(isoquinolin-1-ylmethyl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide (PubChem CID 46880240) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[3-[1-(isoquinolin-1-ylmethyl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[1-(isoquinolin-1-ylmethyl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide
PubChem CID46880240
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name2-[3-[1-(isoquinolin-1-ylmethyl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1c(=O)n(C2CCN(Cc3nccc4ccccc34)CC2)c2ccccc21
InChIInChI=1S/C25H27N5O2/c1-26-24(31)17-29-22-8-4-5-9-23(22)30(25(29)32)19-11-14-28(15-12-19)16-21-20-7-3-2-6-18(20)10-13-27-21/h2-10,13,19H,11-12,14-17H2,1H3,(H,26,31)
InChIKeyJTZDOEUJZWVVLB-UHFFFAOYSA-N
XLogP2.93
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(isoquinolin-1-ylmethyl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide?
The IUPAC name of 2-[3-[1-(isoquinolin-1-ylmethyl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide (CID 46880240) is 2-[3-[1-(isoquinolin-1-ylmethyl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[3-[1-(isoquinolin-1-ylmethyl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[3-[1-(isoquinolin-1-ylmethyl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide is CNC(=O)Cn1c(=O)n(C2CCN(Cc3nccc4ccccc34)CC2)c2ccccc21.
What is the InChIKey of 2-[3-[1-(isoquinolin-1-ylmethyl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide?
The InChIKey is JTZDOEUJZWVVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-26-24(31)17-29-22-8-4-5-9-23(22)30(25(29)32)19-11-14-28(15-12-19)16-21-20-7-3-2-6-18(20)10-13-27-21/h2-10,13,19H,11-12,14-17H2,1H3,(H,26,31).
What are the key properties of 2-[3-[1-(isoquinolin-1-ylmethyl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide?
2-[3-[1-(isoquinolin-1-ylmethyl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide has a molecular weight of 429.52 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(isoquinolin-1-ylmethyl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide is sourced from PubChem (CID 46880240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).