2-methyl-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one

C23H34N2O — CID 24776395

IUPAC2-methyl-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one
SMILESCC(C)C1CCC(N2CCC3(CC2)C(=O)N(C)Cc2ccccc23)CC1
InChIInChI=1S/C23H34N2O/c1-17(2)18-8-10-20(11-9-18)25-14-12-23(13-15-25)21-7-5-4-6-19(21)16-24(3)22(23)26/h4-7,17-18,20H,8-16H2,1-3H3
InChIKeyMBFGHZKIZWCJIA-UHFFFAOYSA-N
MW354.54 g/mol
LogP4.21
Rot. Bonds2

About 2-methyl-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one

2-methyl-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one (PubChem CID 24776395) has the molecular formula C23H34N2O and a molecular weight of 354.54 g/mol. Its IUPAC name is 2-methyl-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one.

Molecular Properties

Compound Name2-methyl-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one
PubChem CID24776395
Molecular FormulaC23H34N2O
Molecular Weight354.54 g/mol
Exact Mass354.27
IUPAC Name2-methyl-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one
SMILESCC(C)C1CCC(N2CCC3(CC2)C(=O)N(C)Cc2ccccc23)CC1
InChIInChI=1S/C23H34N2O/c1-17(2)18-8-10-20(11-9-18)25-14-12-23(13-15-25)21-7-5-4-6-19(21)16-24(3)22(23)26/h4-7,17-18,20H,8-16H2,1-3H3
InChIKeyMBFGHZKIZWCJIA-UHFFFAOYSA-N
XLogP4.21
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one?
The IUPAC name of 2-methyl-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one (CID 24776395) is 2-methyl-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one.
What is the SMILES notation for 2-methyl-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one?
The canonical SMILES for 2-methyl-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one is CC(C)C1CCC(N2CCC3(CC2)C(=O)N(C)Cc2ccccc23)CC1.
What is the InChIKey of 2-methyl-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one?
The InChIKey is MBFGHZKIZWCJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O/c1-17(2)18-8-10-20(11-9-18)25-14-12-23(13-15-25)21-7-5-4-6-19(21)16-24(3)22(23)26/h4-7,17-18,20H,8-16H2,1-3H3.
What are the key properties of 2-methyl-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one?
2-methyl-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one has a molecular weight of 354.54 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one is sourced from PubChem (CID 24776395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).