(4-methylpiperidin-1-yl)-[4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)phenyl]methanone

C28H32N2O — CID 46272451

IUPAC(4-methylpiperidin-1-yl)-[4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)phenyl]methanone
SMILESCC1CCN(C(=O)c2ccc(-n3c(-c4ccccc4)cc4c3CCCCC4)cc2)CC1
InChIInChI=1S/C28H32N2O/c1-21-16-18-29(19-17-21)28(31)23-12-14-25(15-13-23)30-26-11-7-3-6-10-24(26)20-27(30)22-8-4-2-5-9-22/h2,4-5,8-9,12-15,20-21H,3,6-7,10-11,16-19H2,1H3
InChIKeyXVCXTBUHGYKWOV-UHFFFAOYSA-N
MW412.58 g/mol
LogP6.29
Rot. Bonds3

About (4-methylpiperidin-1-yl)-[4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)phenyl]methanone

(4-methylpiperidin-1-yl)-[4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)phenyl]methanone (PubChem CID 46272451) has the molecular formula C28H32N2O and a molecular weight of 412.58 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl)-[4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-[4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)phenyl]methanone
PubChem CID46272451
Molecular FormulaC28H32N2O
Molecular Weight412.58 g/mol
Exact Mass412.25
IUPAC Name(4-methylpiperidin-1-yl)-[4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)phenyl]methanone
SMILESCC1CCN(C(=O)c2ccc(-n3c(-c4ccccc4)cc4c3CCCCC4)cc2)CC1
InChIInChI=1S/C28H32N2O/c1-21-16-18-29(19-17-21)28(31)23-12-14-25(15-13-23)30-26-11-7-3-6-10-24(26)20-27(30)22-8-4-2-5-9-22/h2,4-5,8-9,12-15,20-21H,3,6-7,10-11,16-19H2,1H3
InChIKeyXVCXTBUHGYKWOV-UHFFFAOYSA-N
XLogP6.29
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-[4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)phenyl]methanone
CID 20886158
ethyl 1-[4-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzoyl]piperidine-4-carboxylate
CID 46377309
4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 46272473
4-[2-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzoic acid
CID 53212873
N-[(4-methylphenyl)methyl]-4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzamide
CID 20886155
N-[(4-fluorophenyl)methyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide
CID 22522080
[4-(4-methylpiperidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109044208
6-(5-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)pyridine-3-carboxylic acid
CID 59320721
4-[2-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]-N-propylbenzamide
CID 46377327
[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 126191918
(4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 723102
ethane;formic acid;6-methyl-2-phenyl-1-(4-propylphenyl)-4,5,6,7-tetrahydroindole
CID 143214591

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperidin-1-yl)-[4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)phenyl]methanone?
The IUPAC name of (4-methylpiperidin-1-yl)-[4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)phenyl]methanone (CID 46272451) is (4-methylpiperidin-1-yl)-[4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)phenyl]methanone.
What is the SMILES notation for (4-methylpiperidin-1-yl)-[4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)phenyl]methanone?
The canonical SMILES for (4-methylpiperidin-1-yl)-[4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)phenyl]methanone is CC1CCN(C(=O)c2ccc(-n3c(-c4ccccc4)cc4c3CCCCC4)cc2)CC1.
What is the InChIKey of (4-methylpiperidin-1-yl)-[4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)phenyl]methanone?
The InChIKey is XVCXTBUHGYKWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O/c1-21-16-18-29(19-17-21)28(31)23-12-14-25(15-13-23)30-26-11-7-3-6-10-24(26)20-27(30)22-8-4-2-5-9-22/h2,4-5,8-9,12-15,20-21H,3,6-7,10-11,16-19H2,1H3.
What are the key properties of (4-methylpiperidin-1-yl)-[4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)phenyl]methanone?
(4-methylpiperidin-1-yl)-[4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)phenyl]methanone has a molecular weight of 412.58 g/mol, XLogP of 6.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperidin-1-yl)-[4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)phenyl]methanone is sourced from PubChem (CID 46272451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).