N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-1-ylbutanamide

C30H31N5O3 — CID 67044899

IUPACN-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-1-ylbutanamide
SMILESO=C(CCCN1CCCC1)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C30H31N5O3/c36-27(13-8-18-34-16-6-7-17-34)33-29-31-25-15-14-22(19-26(25)32-29)30(38)24-12-5-4-11-23(24)28(37)35(30)20-21-9-2-1-3-10-21/h1-5,9-12,14-15,19,38H,6-8,13,16-18,20H2,(H2,31,32,33,36)
InChIKeyZRWZHLJUFVKSNK-UHFFFAOYSA-N
MW509.61 g/mol
LogP4.23
Rot. Bonds8

About N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-1-ylbutanamide

N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-1-ylbutanamide (PubChem CID 67044899) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-1-ylbutanamide.

Molecular Properties

Compound NameN-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-1-ylbutanamide
PubChem CID67044899
Molecular FormulaC30H31N5O3
Molecular Weight509.61 g/mol
Exact Mass509.24
IUPAC NameN-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-1-ylbutanamide
SMILESO=C(CCCN1CCCC1)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C30H31N5O3/c36-27(13-8-18-34-16-6-7-17-34)33-29-31-25-15-14-22(19-26(25)32-29)30(38)24-12-5-4-11-23(24)28(37)35(30)20-21-9-2-1-3-10-21/h1-5,9-12,14-15,19,38H,6-8,13,16-18,20H2,(H2,31,32,33,36)
InChIKeyZRWZHLJUFVKSNK-UHFFFAOYSA-N
XLogP4.23
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-1-ylbutanamide?
The IUPAC name of N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-1-ylbutanamide (CID 67044899) is N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-1-ylbutanamide.
What is the SMILES notation for N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-1-ylbutanamide?
The canonical SMILES for N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-1-ylbutanamide is O=C(CCCN1CCCC1)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1.
What is the InChIKey of N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-1-ylbutanamide?
The InChIKey is ZRWZHLJUFVKSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3/c36-27(13-8-18-34-16-6-7-17-34)33-29-31-25-15-14-22(19-26(25)32-29)30(38)24-12-5-4-11-23(24)28(37)35(30)20-21-9-2-1-3-10-21/h1-5,9-12,14-15,19,38H,6-8,13,16-18,20H2,(H2,31,32,33,36).
What are the key properties of N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-1-ylbutanamide?
N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-1-ylbutanamide has a molecular weight of 509.61 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4-pyrrolidin-1-ylbutanamide is sourced from PubChem (CID 67044899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).