N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-[1,3]dioxolo[4,5-g]isoquinoline-7-carboxamide

C22H15N7O4 — CID 58026441

IUPACN-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-[1,3]dioxolo[4,5-g]isoquinoline-7-carboxamide
SMILESO=C(Nc1nc2c(C(=O)Nc3ncc[nH]3)cccc2[nH]1)c1cc2cc3c(cc2cn1)OCO3
InChIInChI=1S/C22H15N7O4/c30-19(28-21-23-4-5-24-21)13-2-1-3-14-18(13)27-22(26-14)29-20(31)15-6-11-7-16-17(33-10-32-16)8-12(11)9-25-15/h1-9H,10H2,(H2,23,24,28,30)(H2,26,27,29,31)
InChIKeyHMWLCGFNBQNZQN-UHFFFAOYSA-N
MW441.41 g/mol
LogP3.07
Rot. Bonds4

About N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-[1,3]dioxolo[4,5-g]isoquinoline-7-carboxamide

N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-[1,3]dioxolo[4,5-g]isoquinoline-7-carboxamide (PubChem CID 58026441) has the molecular formula C22H15N7O4 and a molecular weight of 441.41 g/mol. Its IUPAC name is N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-[1,3]dioxolo[4,5-g]isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-[1,3]dioxolo[4,5-g]isoquinoline-7-carboxamide
PubChem CID58026441
Molecular FormulaC22H15N7O4
Molecular Weight441.41 g/mol
Exact Mass441.12
IUPAC NameN-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-[1,3]dioxolo[4,5-g]isoquinoline-7-carboxamide
SMILESO=C(Nc1nc2c(C(=O)Nc3ncc[nH]3)cccc2[nH]1)c1cc2cc3c(cc2cn1)OCO3
InChIInChI=1S/C22H15N7O4/c30-19(28-21-23-4-5-24-21)13-2-1-3-14-18(13)27-22(26-14)29-20(31)15-6-11-7-16-17(33-10-32-16)8-12(11)9-25-15/h1-9H,10H2,(H2,23,24,28,30)(H2,26,27,29,31)
InChIKeyHMWLCGFNBQNZQN-UHFFFAOYSA-N
XLogP3.07
TPSA146.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-[1,3]dioxolo[4,5-g]isoquinoline-7-carboxamide?
The IUPAC name of N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-[1,3]dioxolo[4,5-g]isoquinoline-7-carboxamide (CID 58026441) is N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-[1,3]dioxolo[4,5-g]isoquinoline-7-carboxamide.
What is the SMILES notation for N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-[1,3]dioxolo[4,5-g]isoquinoline-7-carboxamide?
The canonical SMILES for N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-[1,3]dioxolo[4,5-g]isoquinoline-7-carboxamide is O=C(Nc1nc2c(C(=O)Nc3ncc[nH]3)cccc2[nH]1)c1cc2cc3c(cc2cn1)OCO3.
What is the InChIKey of N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-[1,3]dioxolo[4,5-g]isoquinoline-7-carboxamide?
The InChIKey is HMWLCGFNBQNZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N7O4/c30-19(28-21-23-4-5-24-21)13-2-1-3-14-18(13)27-22(26-14)29-20(31)15-6-11-7-16-17(33-10-32-16)8-12(11)9-25-15/h1-9H,10H2,(H2,23,24,28,30)(H2,26,27,29,31).
What are the key properties of N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-[1,3]dioxolo[4,5-g]isoquinoline-7-carboxamide?
N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-[1,3]dioxolo[4,5-g]isoquinoline-7-carboxamide has a molecular weight of 441.41 g/mol, XLogP of 3.07, 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]-[1,3]dioxolo[4,5-g]isoquinoline-7-carboxamide is sourced from PubChem (CID 58026441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).