(5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-2-yl)-(4-phenylpiperidin-4-yl)methanone

C24H32N2O — CID 145429104

IUPAC(5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-2-yl)-(4-phenylpiperidin-4-yl)methanone
SMILESCC1(C)C=CCC2(C)CN(C(=O)C3(c4ccccc4)CCNCC3)CC=C12
InChIInChI=1S/C24H32N2O/c1-22(2)11-7-12-23(3)18-26(17-10-20(22)23)21(27)24(13-15-25-16-14-24)19-8-5-4-6-9-19/h4-11,25H,12-18H2,1-3H3
InChIKeyCDMGTAGRQZFYQF-UHFFFAOYSA-N
MW364.53 g/mol
LogP4.07
Rot. Bonds2

About (5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-2-yl)-(4-phenylpiperidin-4-yl)methanone

(5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-2-yl)-(4-phenylpiperidin-4-yl)methanone (PubChem CID 145429104) has the molecular formula C24H32N2O and a molecular weight of 364.53 g/mol. Its IUPAC name is (5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-2-yl)-(4-phenylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name(5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-2-yl)-(4-phenylpiperidin-4-yl)methanone
PubChem CID145429104
Molecular FormulaC24H32N2O
Molecular Weight364.53 g/mol
Exact Mass364.25
IUPAC Name(5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-2-yl)-(4-phenylpiperidin-4-yl)methanone
SMILESCC1(C)C=CCC2(C)CN(C(=O)C3(c4ccccc4)CCNCC3)CC=C12
InChIInChI=1S/C24H32N2O/c1-22(2)11-7-12-23(3)18-26(17-10-20(22)23)21(27)24(13-15-25-16-14-24)19-8-5-4-6-9-19/h4-11,25H,12-18H2,1-3H3
InChIKeyCDMGTAGRQZFYQF-UHFFFAOYSA-N
XLogP4.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-2-yl)-(4-phenylpiperidin-4-yl)methanone?
The IUPAC name of (5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-2-yl)-(4-phenylpiperidin-4-yl)methanone (CID 145429104) is (5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-2-yl)-(4-phenylpiperidin-4-yl)methanone.
What is the SMILES notation for (5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-2-yl)-(4-phenylpiperidin-4-yl)methanone?
The canonical SMILES for (5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-2-yl)-(4-phenylpiperidin-4-yl)methanone is CC1(C)C=CCC2(C)CN(C(=O)C3(c4ccccc4)CCNCC3)CC=C12.
What is the InChIKey of (5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-2-yl)-(4-phenylpiperidin-4-yl)methanone?
The InChIKey is CDMGTAGRQZFYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O/c1-22(2)11-7-12-23(3)18-26(17-10-20(22)23)21(27)24(13-15-25-16-14-24)19-8-5-4-6-9-19/h4-11,25H,12-18H2,1-3H3.
What are the key properties of (5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-2-yl)-(4-phenylpiperidin-4-yl)methanone?
(5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-2-yl)-(4-phenylpiperidin-4-yl)methanone has a molecular weight of 364.53 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-2-yl)-(4-phenylpiperidin-4-yl)methanone is sourced from PubChem (CID 145429104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).