2-methyl-5-pentyl-4-(3-phenoxyphenyl)-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide

C30H39N3O2 — CID 3814423

IUPAC2-methyl-5-pentyl-4-(3-phenoxyphenyl)-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide
SMILESCCCCCc1c(-c2cccc(Oc3ccccc3)c2)c(C(N)=O)c(C)n1CCN1CCCCC1
InChIInChI=1S/C30H39N3O2/c1-3-4-7-17-27-29(24-13-12-16-26(22-24)35-25-14-8-5-9-15-25)28(30(31)34)23(2)33(27)21-20-32-18-10-6-11-19-32/h5,8-9,12-16,22H,3-4,6-7,10-11,17-21H2,1-2H3,(H2,31,34)
InChIKeyPUDNZVVINDYZBZ-UHFFFAOYSA-N
MW473.66 g/mol
LogP6.57
Rot. Bonds11

About 2-methyl-5-pentyl-4-(3-phenoxyphenyl)-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide

2-methyl-5-pentyl-4-(3-phenoxyphenyl)-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide (PubChem CID 3814423) has the molecular formula C30H39N3O2 and a molecular weight of 473.66 g/mol. Its IUPAC name is 2-methyl-5-pentyl-4-(3-phenoxyphenyl)-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-methyl-5-pentyl-4-(3-phenoxyphenyl)-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide
PubChem CID3814423
Molecular FormulaC30H39N3O2
Molecular Weight473.66 g/mol
Exact Mass473.30
IUPAC Name2-methyl-5-pentyl-4-(3-phenoxyphenyl)-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide
SMILESCCCCCc1c(-c2cccc(Oc3ccccc3)c2)c(C(N)=O)c(C)n1CCN1CCCCC1
InChIInChI=1S/C30H39N3O2/c1-3-4-7-17-27-29(24-13-12-16-26(22-24)35-25-14-8-5-9-15-25)28(30(31)34)23(2)33(27)21-20-32-18-10-6-11-19-32/h5,8-9,12-16,22H,3-4,6-7,10-11,17-21H2,1-2H3,(H2,31,34)
InChIKeyPUDNZVVINDYZBZ-UHFFFAOYSA-N
XLogP6.57
TPSA60.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.66
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-(4-methylphenyl)-5-pentyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide
CID 3758557
5-ethyl-2-methyl-1-(2-piperidin-1-ylethyl)-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
CID 3474849
4-[4-(dimethylamino)phenyl]-2-methyl-5-pentyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide
CID 3599346
5-butyl-1-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-4-(3-phenoxyphenyl)pyrrole-3-carboxamide
CID 3849110
5-butyl-2-methyl-1-(2-piperidin-1-ylethyl)-4-thiophen-3-ylpyrrole-3-carboxamide
CID 3483517
5-butyl-1-[(2-methoxyphenyl)methyl]-2-methyl-4-(3-phenoxyphenyl)pyrrole-3-carboxamide
CID 3781030
4-(3-hydroxyphenyl)-2-methyl-1-(3-morpholin-4-ylpropyl)-5-pentylpyrrole-3-carboxamide
CID 3480119
5-butyl-2-methyl-4-phenyl-1-undecylpyrrole-3-carboxamide
CID 3864834
5-butyl-2-methyl-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-3-carboxamide
CID 3861344
2-methyl-5-pentyl-4-phenyl-1-(2-phenylethyl)pyrrole-3-carboxamide
CID 3815467
4-(3-fluorophenyl)-2-methyl-5-pentyl-1-propylpyrrole-3-carboxamide
CID 3697404
4-[4-(dimethylamino)phenyl]-2-methyl-1-(2-piperidin-1-ylethyl)-5-propylpyrrole-3-carboxamide
CID 4997079

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-pentyl-4-(3-phenoxyphenyl)-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide?
The IUPAC name of 2-methyl-5-pentyl-4-(3-phenoxyphenyl)-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide (CID 3814423) is 2-methyl-5-pentyl-4-(3-phenoxyphenyl)-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide.
What is the SMILES notation for 2-methyl-5-pentyl-4-(3-phenoxyphenyl)-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide?
The canonical SMILES for 2-methyl-5-pentyl-4-(3-phenoxyphenyl)-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide is CCCCCc1c(-c2cccc(Oc3ccccc3)c2)c(C(N)=O)c(C)n1CCN1CCCCC1.
What is the InChIKey of 2-methyl-5-pentyl-4-(3-phenoxyphenyl)-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide?
The InChIKey is PUDNZVVINDYZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O2/c1-3-4-7-17-27-29(24-13-12-16-26(22-24)35-25-14-8-5-9-15-25)28(30(31)34)23(2)33(27)21-20-32-18-10-6-11-19-32/h5,8-9,12-16,22H,3-4,6-7,10-11,17-21H2,1-2H3,(H2,31,34).
What are the key properties of 2-methyl-5-pentyl-4-(3-phenoxyphenyl)-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide?
2-methyl-5-pentyl-4-(3-phenoxyphenyl)-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide has a molecular weight of 473.66 g/mol, XLogP of 6.57, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-pentyl-4-(3-phenoxyphenyl)-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 3814423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).