6-[[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C22H19N7O4 — CID 140508384

IUPAC6-[[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(Nc1nc2c(C(=O)Nc3ncc[nH]3)cccc2[nH]1)c1ccc2c(c1)CCN(C(=O)O)C2
InChIInChI=1S/C22H19N7O4/c30-18(13-4-5-14-11-29(22(32)33)9-6-12(14)10-13)27-21-25-16-3-1-2-15(17(16)26-21)19(31)28-20-23-7-8-24-20/h1-5,7-8,10H,6,9,11H2,(H,32,33)(H2,23,24,28,31)(H2,25,26,27,30)
InChIKeyDJCMRMDUPNOJNX-UHFFFAOYSA-N
MW445.44 g/mol
LogP2.83
Rot. Bonds4

About 6-[[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

6-[[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 140508384) has the molecular formula C22H19N7O4 and a molecular weight of 445.44 g/mol. Its IUPAC name is 6-[[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-[[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID140508384
Molecular FormulaC22H19N7O4
Molecular Weight445.44 g/mol
Exact Mass445.15
IUPAC Name6-[[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(Nc1nc2c(C(=O)Nc3ncc[nH]3)cccc2[nH]1)c1ccc2c(c1)CCN(C(=O)O)C2
InChIInChI=1S/C22H19N7O4/c30-18(13-4-5-14-11-29(22(32)33)9-6-12(14)10-13)27-21-25-16-3-1-2-15(17(16)26-21)19(31)28-20-23-7-8-24-20/h1-5,7-8,10H,6,9,11H2,(H,32,33)(H2,23,24,28,31)(H2,25,26,27,30)
InChIKeyDJCMRMDUPNOJNX-UHFFFAOYSA-N
XLogP2.83
TPSA156.10 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 52.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 6-[[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 140508384) is 6-[[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 6-[[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 6-[[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is O=C(Nc1nc2c(C(=O)Nc3ncc[nH]3)cccc2[nH]1)c1ccc2c(c1)CCN(C(=O)O)C2.
What is the InChIKey of 6-[[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is DJCMRMDUPNOJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O4/c30-18(13-4-5-14-11-29(22(32)33)9-6-12(14)10-13)27-21-25-16-3-1-2-15(17(16)26-21)19(31)28-20-23-7-8-24-20/h1-5,7-8,10H,6,9,11H2,(H,32,33)(H2,23,24,28,31)(H2,25,26,27,30).
What are the key properties of 6-[[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
6-[[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 445.44 g/mol, XLogP of 2.83, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 140508384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).