N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide

C23H17N7O4 — CID 58026343

IUPACN-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide
SMILESO=C(Nc1nc2c(C(=O)Nc3ncc[nH]3)cccc2[nH]1)c1cc2cc3c(cc2cn1)OCCO3
InChIInChI=1S/C23H17N7O4/c31-20(29-22-24-4-5-25-22)14-2-1-3-15-19(14)28-23(27-15)30-21(32)16-8-12-9-17-18(34-7-6-33-17)10-13(12)11-26-16/h1-5,8-11H,6-7H2,(H2,24,25,29,31)(H2,27,28,30,32)
InChIKeyOJPVNCNZSQYZIT-UHFFFAOYSA-N
MW455.43 g/mol
LogP3.11
Rot. Bonds4

About N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide

N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide (PubChem CID 58026343) has the molecular formula C23H17N7O4 and a molecular weight of 455.43 g/mol. Its IUPAC name is N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide.

Molecular Properties

Compound NameN-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide
PubChem CID58026343
Molecular FormulaC23H17N7O4
Molecular Weight455.43 g/mol
Exact Mass455.13
IUPAC NameN-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide
SMILESO=C(Nc1nc2c(C(=O)Nc3ncc[nH]3)cccc2[nH]1)c1cc2cc3c(cc2cn1)OCCO3
InChIInChI=1S/C23H17N7O4/c31-20(29-22-24-4-5-25-22)14-2-1-3-15-19(14)28-23(27-15)30-21(32)16-8-12-9-17-18(34-7-6-33-17)10-13(12)11-26-16/h1-5,8-11H,6-7H2,(H2,24,25,29,31)(H2,27,28,30,32)
InChIKeyOJPVNCNZSQYZIT-UHFFFAOYSA-N
XLogP3.11
TPSA146.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide?
The IUPAC name of N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide (CID 58026343) is N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide.
What is the SMILES notation for N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide?
The canonical SMILES for N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide is O=C(Nc1nc2c(C(=O)Nc3ncc[nH]3)cccc2[nH]1)c1cc2cc3c(cc2cn1)OCCO3.
What is the InChIKey of N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide?
The InChIKey is OJPVNCNZSQYZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N7O4/c31-20(29-22-24-4-5-25-22)14-2-1-3-15-19(14)28-23(27-15)30-21(32)16-8-12-9-17-18(34-7-6-33-17)10-13(12)11-26-16/h1-5,8-11H,6-7H2,(H2,24,25,29,31)(H2,27,28,30,32).
What are the key properties of N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide?
N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide has a molecular weight of 455.43 g/mol, XLogP of 3.11, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-8-carboxamide is sourced from PubChem (CID 58026343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).