N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-6-propan-2-yloxyisoquinoline-3-carboxamide

C24H21N7O3 — CID 58026407

IUPACN-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-6-propan-2-yloxyisoquinoline-3-carboxamide
SMILESCC(C)Oc1ccc2cnc(C(=O)Nc3nc4c(C(=O)Nc5ncc[nH]5)cccc4[nH]3)cc2c1
InChIInChI=1S/C24H21N7O3/c1-13(2)34-16-7-6-14-12-27-19(11-15(14)10-16)22(33)31-24-28-18-5-3-4-17(20(18)29-24)21(32)30-23-25-8-9-26-23/h3-13H,1-2H3,(H2,25,26,30,32)(H2,28,29,31,33)
InChIKeyXJVXJIBUYQXWGF-UHFFFAOYSA-N
MW455.48 g/mol
LogP4.13
Rot. Bonds6

About N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-6-propan-2-yloxyisoquinoline-3-carboxamide

N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-6-propan-2-yloxyisoquinoline-3-carboxamide (PubChem CID 58026407) has the molecular formula C24H21N7O3 and a molecular weight of 455.48 g/mol. Its IUPAC name is N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-6-propan-2-yloxyisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-6-propan-2-yloxyisoquinoline-3-carboxamide
PubChem CID58026407
Molecular FormulaC24H21N7O3
Molecular Weight455.48 g/mol
Exact Mass455.17
IUPAC NameN-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-6-propan-2-yloxyisoquinoline-3-carboxamide
SMILESCC(C)Oc1ccc2cnc(C(=O)Nc3nc4c(C(=O)Nc5ncc[nH]5)cccc4[nH]3)cc2c1
InChIInChI=1S/C24H21N7O3/c1-13(2)34-16-7-6-14-12-27-19(11-15(14)10-16)22(33)31-24-28-18-5-3-4-17(20(18)29-24)21(32)30-23-25-8-9-26-23/h3-13H,1-2H3,(H2,25,26,30,32)(H2,28,29,31,33)
InChIKeyXJVXJIBUYQXWGF-UHFFFAOYSA-N
XLogP4.13
TPSA137.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-6-propan-2-yloxyisoquinoline-3-carboxamide?
The IUPAC name of N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-6-propan-2-yloxyisoquinoline-3-carboxamide (CID 58026407) is N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-6-propan-2-yloxyisoquinoline-3-carboxamide.
What is the SMILES notation for N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-6-propan-2-yloxyisoquinoline-3-carboxamide?
The canonical SMILES for N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-6-propan-2-yloxyisoquinoline-3-carboxamide is CC(C)Oc1ccc2cnc(C(=O)Nc3nc4c(C(=O)Nc5ncc[nH]5)cccc4[nH]3)cc2c1.
What is the InChIKey of N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-6-propan-2-yloxyisoquinoline-3-carboxamide?
The InChIKey is XJVXJIBUYQXWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O3/c1-13(2)34-16-7-6-14-12-27-19(11-15(14)10-16)22(33)31-24-28-18-5-3-4-17(20(18)29-24)21(32)30-23-25-8-9-26-23/h3-13H,1-2H3,(H2,25,26,30,32)(H2,28,29,31,33).
What are the key properties of N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-6-propan-2-yloxyisoquinoline-3-carboxamide?
N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-6-propan-2-yloxyisoquinoline-3-carboxamide has a molecular weight of 455.48 g/mol, XLogP of 4.13, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-6-propan-2-yloxyisoquinoline-3-carboxamide is sourced from PubChem (CID 58026407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).