1-(cyclopentylmethyl)-7-methoxy-N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide

C30H29N5O3 — CID 58190711

IUPAC1-(cyclopentylmethyl)-7-methoxy-N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESCOc1ccc2cc(C(=O)Nc3nc4c(C(=O)CC5=NC=CC5)cccc4[nH]3)nc(CC3CCCC3)c2c1
InChIInChI=1S/C30H29N5O3/c1-38-21-12-11-19-15-26(32-25(23(19)17-21)14-18-6-2-3-7-18)29(37)35-30-33-24-10-4-9-22(28(24)34-30)27(36)16-20-8-5-13-31-20/h4-5,9-13,15,17-18H,2-3,6-8,14,16H2,1H3,(H2,33,34,35,37)
InChIKeyMDYPBLUUQNRHPF-UHFFFAOYSA-N
MW507.59 g/mol
LogP6.04
Rot. Bonds8

About 1-(cyclopentylmethyl)-7-methoxy-N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide

1-(cyclopentylmethyl)-7-methoxy-N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (PubChem CID 58190711) has the molecular formula C30H29N5O3 and a molecular weight of 507.59 g/mol. Its IUPAC name is 1-(cyclopentylmethyl)-7-methoxy-N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-(cyclopentylmethyl)-7-methoxy-N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
PubChem CID58190711
Molecular FormulaC30H29N5O3
Molecular Weight507.59 g/mol
Exact Mass507.23
IUPAC Name1-(cyclopentylmethyl)-7-methoxy-N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESCOc1ccc2cc(C(=O)Nc3nc4c(C(=O)CC5=NC=CC5)cccc4[nH]3)nc(CC3CCCC3)c2c1
InChIInChI=1S/C30H29N5O3/c1-38-21-12-11-19-15-26(32-25(23(19)17-21)14-18-6-2-3-7-18)29(37)35-30-33-24-10-4-9-22(28(24)34-30)27(36)16-20-8-5-13-31-20/h4-5,9-13,15,17-18H,2-3,6-8,14,16H2,1H3,(H2,33,34,35,37)
InChIKeyMDYPBLUUQNRHPF-UHFFFAOYSA-N
XLogP6.04
TPSA109.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopentylmethyl)-7-methoxy-N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The IUPAC name of 1-(cyclopentylmethyl)-7-methoxy-N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (CID 58190711) is 1-(cyclopentylmethyl)-7-methoxy-N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for 1-(cyclopentylmethyl)-7-methoxy-N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The canonical SMILES for 1-(cyclopentylmethyl)-7-methoxy-N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is COc1ccc2cc(C(=O)Nc3nc4c(C(=O)CC5=NC=CC5)cccc4[nH]3)nc(CC3CCCC3)c2c1.
What is the InChIKey of 1-(cyclopentylmethyl)-7-methoxy-N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The InChIKey is MDYPBLUUQNRHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O3/c1-38-21-12-11-19-15-26(32-25(23(19)17-21)14-18-6-2-3-7-18)29(37)35-30-33-24-10-4-9-22(28(24)34-30)27(36)16-20-8-5-13-31-20/h4-5,9-13,15,17-18H,2-3,6-8,14,16H2,1H3,(H2,33,34,35,37).
What are the key properties of 1-(cyclopentylmethyl)-7-methoxy-N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
1-(cyclopentylmethyl)-7-methoxy-N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide has a molecular weight of 507.59 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopentylmethyl)-7-methoxy-N-[4-[2-(3H-pyrrol-2-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 58190711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).