N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-1-carboxamide

C23H17N5O2 — CID 58191044

IUPACN-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-1-carboxamide
SMILESO=C(Nc1nc2c(C(=O)CC3=NC=CC3)cccc2[nH]1)c1nccc2ccccc12
InChIInChI=1S/C23H17N5O2/c29-19(13-15-6-4-11-24-15)17-8-3-9-18-20(17)27-23(26-18)28-22(30)21-16-7-2-1-5-14(16)10-12-25-21/h1-5,7-12H,6,13H2,(H2,26,27,28,30)
InChIKeyOUWORVQQIMMBLG-UHFFFAOYSA-N
MW395.42 g/mol
LogP4.29
Rot. Bonds5

About N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-1-carboxamide

N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-1-carboxamide (PubChem CID 58191044) has the molecular formula C23H17N5O2 and a molecular weight of 395.42 g/mol. Its IUPAC name is N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-1-carboxamide
PubChem CID58191044
Molecular FormulaC23H17N5O2
Molecular Weight395.42 g/mol
Exact Mass395.14
IUPAC NameN-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-1-carboxamide
SMILESO=C(Nc1nc2c(C(=O)CC3=NC=CC3)cccc2[nH]1)c1nccc2ccccc12
InChIInChI=1S/C23H17N5O2/c29-19(13-15-6-4-11-24-15)17-8-3-9-18-20(17)27-23(26-18)28-22(30)21-16-7-2-1-5-14(16)10-12-25-21/h1-5,7-12H,6,13H2,(H2,26,27,28,30)
InChIKeyOUWORVQQIMMBLG-UHFFFAOYSA-N
XLogP4.29
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-1-carboxamide?
The IUPAC name of N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-1-carboxamide (CID 58191044) is N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-1-carboxamide is O=C(Nc1nc2c(C(=O)CC3=NC=CC3)cccc2[nH]1)c1nccc2ccccc12.
What is the InChIKey of N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-1-carboxamide?
The InChIKey is OUWORVQQIMMBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O2/c29-19(13-15-6-4-11-24-15)17-8-3-9-18-20(17)27-23(26-18)28-22(30)21-16-7-2-1-5-14(16)10-12-25-21/h1-5,7-12H,6,13H2,(H2,26,27,28,30).
What are the key properties of N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-1-carboxamide?
N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-1-carboxamide has a molecular weight of 395.42 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-1-carboxamide is sourced from PubChem (CID 58191044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).