[1-(2,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C30H30N4O5 — CID 42785371

IUPAC[1-(2,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(-n2c(-c3ccccc3)cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2C)c(OC)c1
InChIInChI=1S/C30H30N4O5/c1-21-26(30(35)32-17-15-31(16-18-32)23-9-11-24(12-10-23)34(36)37)20-28(22-7-5-4-6-8-22)33(21)27-14-13-25(38-2)19-29(27)39-3/h4-14,19-20H,15-18H2,1-3H3
InChIKeyPWUBBIBVLVKFTP-UHFFFAOYSA-N
MW526.59 g/mol
LogP5.34
Rot. Bonds7

About [1-(2,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

[1-(2,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 42785371) has the molecular formula C30H30N4O5 and a molecular weight of 526.59 g/mol. Its IUPAC name is [1-(2,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID42785371
Molecular FormulaC30H30N4O5
Molecular Weight526.59 g/mol
Exact Mass526.22
IUPAC Name[1-(2,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(-n2c(-c3ccccc3)cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2C)c(OC)c1
InChIInChI=1S/C30H30N4O5/c1-21-26(30(35)32-17-15-31(16-18-32)23-9-11-24(12-10-23)34(36)37)20-28(22-7-5-4-6-8-22)33(21)27-14-13-25(38-2)19-29(27)39-3/h4-14,19-20H,15-18H2,1-3H3
InChIKeyPWUBBIBVLVKFTP-UHFFFAOYSA-N
XLogP5.34
TPSA90.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(3-chlorophenyl)piperazin-1-yl]-[1-(2,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
CID 42665729
[4-[1-(2,4-difluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 42789043
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
CID 4571098
[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4234623
1-[4-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 7231152
[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrol-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 42785291
[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 91569601
3-methoxybenzoic acid;(3-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 17368444
(2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3777352
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
(2-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3113445
[4-(2-chlorophenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]methanone
CID 42665937

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(2,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 42785371) is [1-(2,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(2,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(2,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is COc1ccc(-n2c(-c3ccccc3)cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2C)c(OC)c1.
What is the InChIKey of [1-(2,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is PWUBBIBVLVKFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O5/c1-21-26(30(35)32-17-15-31(16-18-32)23-9-11-24(12-10-23)34(36)37)20-28(22-7-5-4-6-8-22)33(21)27-14-13-25(38-2)19-29(27)39-3/h4-14,19-20H,15-18H2,1-3H3.
What are the key properties of [1-(2,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
[1-(2,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 526.59 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 42785371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).