N-[4-[(4,5-dihydro-1H-imidazol-2-ylamino)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide

C21H18N8O2 — CID 58026641

IUPACN-[4-[(4,5-dihydro-1H-imidazol-2-ylamino)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESO=C(Nc1nc2c(C(=O)NNC3=NCCN3)cccc2[nH]1)c1cc2ccccc2cn1
InChIInChI=1S/C21H18N8O2/c30-18(28-29-20-22-8-9-23-20)14-6-3-7-15-17(14)26-21(25-15)27-19(31)16-10-12-4-1-2-5-13(12)11-24-16/h1-7,10-11H,8-9H2,(H,28,30)(H2,22,23,29)(H2,25,26,27,31)
InChIKeyWWMGFKYYMWXBGR-UHFFFAOYSA-N
MW414.43 g/mol
LogP1.56
Rot. Bonds3

About N-[4-[(4,5-dihydro-1H-imidazol-2-ylamino)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide

N-[4-[(4,5-dihydro-1H-imidazol-2-ylamino)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (PubChem CID 58026641) has the molecular formula C21H18N8O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is N-[4-[(4,5-dihydro-1H-imidazol-2-ylamino)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(4,5-dihydro-1H-imidazol-2-ylamino)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
PubChem CID58026641
Molecular FormulaC21H18N8O2
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC NameN-[4-[(4,5-dihydro-1H-imidazol-2-ylamino)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESO=C(Nc1nc2c(C(=O)NNC3=NCCN3)cccc2[nH]1)c1cc2ccccc2cn1
InChIInChI=1S/C21H18N8O2/c30-18(28-29-20-22-8-9-23-20)14-6-3-7-15-17(14)26-21(25-15)27-19(31)16-10-12-4-1-2-5-13(12)11-24-16/h1-7,10-11H,8-9H2,(H,28,30)(H2,22,23,29)(H2,25,26,27,31)
InChIKeyWWMGFKYYMWXBGR-UHFFFAOYSA-N
XLogP1.56
TPSA136.19 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 51.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4,5-dihydro-1H-imidazol-2-ylamino)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The IUPAC name of N-[4-[(4,5-dihydro-1H-imidazol-2-ylamino)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (CID 58026641) is N-[4-[(4,5-dihydro-1H-imidazol-2-ylamino)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[4-[(4,5-dihydro-1H-imidazol-2-ylamino)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[4-[(4,5-dihydro-1H-imidazol-2-ylamino)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is O=C(Nc1nc2c(C(=O)NNC3=NCCN3)cccc2[nH]1)c1cc2ccccc2cn1.
What is the InChIKey of N-[4-[(4,5-dihydro-1H-imidazol-2-ylamino)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The InChIKey is WWMGFKYYMWXBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O2/c30-18(28-29-20-22-8-9-23-20)14-6-3-7-15-17(14)26-21(25-15)27-19(31)16-10-12-4-1-2-5-13(12)11-24-16/h1-7,10-11H,8-9H2,(H,28,30)(H2,22,23,29)(H2,25,26,27,31).
What are the key properties of N-[4-[(4,5-dihydro-1H-imidazol-2-ylamino)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
N-[4-[(4,5-dihydro-1H-imidazol-2-ylamino)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide has a molecular weight of 414.43 g/mol, XLogP of 1.56, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4,5-dihydro-1H-imidazol-2-ylamino)carbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 58026641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).