N-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutanamide

C36H35N5O4 — CID 67044756

IUPACN-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutanamide
SMILESO=C(CCCN1CCCCC1)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Oc4ccccc4)c3)cc2[nH]1
InChIInChI=1S/C36H35N5O4/c42-33(17-10-22-40-20-7-2-8-21-40)39-35-37-31-19-18-25(23-32(31)38-35)36(44)30-16-6-5-15-29(30)34(43)41(36)26-11-9-14-28(24-26)45-27-12-3-1-4-13-27/h1,3-6,9,11-16,18-19,23-24,44H,2,7-8,10,17,20-22H2,(H2,37,38,39,42)
InChIKeyFQMAMPMZPTYEKS-UHFFFAOYSA-N
MW601.71 g/mol
LogP6.41
Rot. Bonds9

About N-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutanamide

N-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutanamide (PubChem CID 67044756) has the molecular formula C36H35N5O4 and a molecular weight of 601.71 g/mol. Its IUPAC name is N-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutanamide.

Molecular Properties

Compound NameN-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutanamide
PubChem CID67044756
Molecular FormulaC36H35N5O4
Molecular Weight601.71 g/mol
Exact Mass601.27
IUPAC NameN-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutanamide
SMILESO=C(CCCN1CCCCC1)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Oc4ccccc4)c3)cc2[nH]1
InChIInChI=1S/C36H35N5O4/c42-33(17-10-22-40-20-7-2-8-21-40)39-35-37-31-19-18-25(23-32(31)38-35)36(44)30-16-6-5-15-29(30)34(43)41(36)26-11-9-14-28(24-26)45-27-12-3-1-4-13-27/h1,3-6,9,11-16,18-19,23-24,44H,2,7-8,10,17,20-22H2,(H2,37,38,39,42)
InChIKeyFQMAMPMZPTYEKS-UHFFFAOYSA-N
XLogP6.41
TPSA110.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.71
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutanamide?
The IUPAC name of N-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutanamide (CID 67044756) is N-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutanamide.
What is the SMILES notation for N-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutanamide?
The canonical SMILES for N-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutanamide is O=C(CCCN1CCCCC1)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Oc4ccccc4)c3)cc2[nH]1.
What is the InChIKey of N-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutanamide?
The InChIKey is FQMAMPMZPTYEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N5O4/c42-33(17-10-22-40-20-7-2-8-21-40)39-35-37-31-19-18-25(23-32(31)38-35)36(44)30-16-6-5-15-29(30)34(43)41(36)26-11-9-14-28(24-26)45-27-12-3-1-4-13-27/h1,3-6,9,11-16,18-19,23-24,44H,2,7-8,10,17,20-22H2,(H2,37,38,39,42).
What are the key properties of N-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutanamide?
N-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutanamide has a molecular weight of 601.71 g/mol, XLogP of 6.41, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]-4-piperidin-1-ylbutanamide is sourced from PubChem (CID 67044756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).