3-[1-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

C32H32N4O4 — CID 46126533

IUPAC3-[1-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1ccc(-n2c(-c3ccccc3)cc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)c2C)cc1OC
InChIInChI=1S/C32H32N4O4/c1-21-25(31(37)34-17-15-23(16-18-34)36-27-12-8-7-11-26(27)33-32(36)38)20-28(22-9-5-4-6-10-22)35(21)24-13-14-29(39-2)30(19-24)40-3/h4-14,19-20,23H,15-18H2,1-3H3,(H,33,38)
InChIKeyGDIDHLBCYUZDTA-UHFFFAOYSA-N
MW536.63 g/mol
LogP5.59
Rot. Bonds6

About 3-[1-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 46126533) has the molecular formula C32H32N4O4 and a molecular weight of 536.63 g/mol. Its IUPAC name is 3-[1-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID46126533
Molecular FormulaC32H32N4O4
Molecular Weight536.63 g/mol
Exact Mass536.24
IUPAC Name3-[1-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1ccc(-n2c(-c3ccccc3)cc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)c2C)cc1OC
InChIInChI=1S/C32H32N4O4/c1-21-25(31(37)34-17-15-23(16-18-34)36-27-12-8-7-11-26(27)33-32(36)38)20-28(22-9-5-4-6-10-22)35(21)24-13-14-29(39-2)30(19-24)40-3/h4-14,19-20,23H,15-18H2,1-3H3,(H,33,38)
InChIKeyGDIDHLBCYUZDTA-UHFFFAOYSA-N
XLogP5.59
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.63
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 46126533) is 3-[1-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is COc1ccc(-n2c(-c3ccccc3)cc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)c2C)cc1OC.
What is the InChIKey of 3-[1-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is GDIDHLBCYUZDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O4/c1-21-25(31(37)34-17-15-23(16-18-34)36-27-12-8-7-11-26(27)33-32(36)38)20-28(22-9-5-4-6-10-22)35(21)24-13-14-29(39-2)30(19-24)40-3/h4-14,19-20,23H,15-18H2,1-3H3,(H,33,38).
What are the key properties of 3-[1-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 536.63 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(3,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 46126533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).