1'-(4-tert-butylcyclohexyl)-2-methylspiro[1H-isoquinoline-4,4'-piperidine]-3-one

C24H36N2O — CID 24776398

IUPAC1'-(4-tert-butylcyclohexyl)-2-methylspiro[1H-isoquinoline-4,4'-piperidine]-3-one
SMILESCN1Cc2ccccc2C2(CCN(C3CCC(C(C)(C)C)CC3)CC2)C1=O
InChIInChI=1S/C24H36N2O/c1-23(2,3)19-9-11-20(12-10-19)26-15-13-24(14-16-26)21-8-6-5-7-18(21)17-25(4)22(24)27/h5-8,19-20H,9-17H2,1-4H3
InChIKeyKVKKMSGMLQKOOS-UHFFFAOYSA-N
MW368.57 g/mol
LogP4.60
Rot. Bonds1

About 1'-(4-tert-butylcyclohexyl)-2-methylspiro[1H-isoquinoline-4,4'-piperidine]-3-one

1'-(4-tert-butylcyclohexyl)-2-methylspiro[1H-isoquinoline-4,4'-piperidine]-3-one (PubChem CID 24776398) has the molecular formula C24H36N2O and a molecular weight of 368.57 g/mol. Its IUPAC name is 1'-(4-tert-butylcyclohexyl)-2-methylspiro[1H-isoquinoline-4,4'-piperidine]-3-one.

Molecular Properties

Compound Name1'-(4-tert-butylcyclohexyl)-2-methylspiro[1H-isoquinoline-4,4'-piperidine]-3-one
PubChem CID24776398
Molecular FormulaC24H36N2O
Molecular Weight368.57 g/mol
Exact Mass368.28
IUPAC Name1'-(4-tert-butylcyclohexyl)-2-methylspiro[1H-isoquinoline-4,4'-piperidine]-3-one
SMILESCN1Cc2ccccc2C2(CCN(C3CCC(C(C)(C)C)CC3)CC2)C1=O
InChIInChI=1S/C24H36N2O/c1-23(2,3)19-9-11-20(12-10-19)26-15-13-24(14-16-26)21-8-6-5-7-18(21)17-25(4)22(24)27/h5-8,19-20H,9-17H2,1-4H3
InChIKeyKVKKMSGMLQKOOS-UHFFFAOYSA-N
XLogP4.60
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.57
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1'-(4-tert-butylcyclohexyl)-2-methylspiro[1H-isoquinoline-4,4'-piperidine]-3-one?
The IUPAC name of 1'-(4-tert-butylcyclohexyl)-2-methylspiro[1H-isoquinoline-4,4'-piperidine]-3-one (CID 24776398) is 1'-(4-tert-butylcyclohexyl)-2-methylspiro[1H-isoquinoline-4,4'-piperidine]-3-one.
What is the SMILES notation for 1'-(4-tert-butylcyclohexyl)-2-methylspiro[1H-isoquinoline-4,4'-piperidine]-3-one?
The canonical SMILES for 1'-(4-tert-butylcyclohexyl)-2-methylspiro[1H-isoquinoline-4,4'-piperidine]-3-one is CN1Cc2ccccc2C2(CCN(C3CCC(C(C)(C)C)CC3)CC2)C1=O.
What is the InChIKey of 1'-(4-tert-butylcyclohexyl)-2-methylspiro[1H-isoquinoline-4,4'-piperidine]-3-one?
The InChIKey is KVKKMSGMLQKOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O/c1-23(2,3)19-9-11-20(12-10-19)26-15-13-24(14-16-26)21-8-6-5-7-18(21)17-25(4)22(24)27/h5-8,19-20H,9-17H2,1-4H3.
What are the key properties of 1'-(4-tert-butylcyclohexyl)-2-methylspiro[1H-isoquinoline-4,4'-piperidine]-3-one?
1'-(4-tert-butylcyclohexyl)-2-methylspiro[1H-isoquinoline-4,4'-piperidine]-3-one has a molecular weight of 368.57 g/mol, XLogP of 4.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4-tert-butylcyclohexyl)-2-methylspiro[1H-isoquinoline-4,4'-piperidine]-3-one is sourced from PubChem (CID 24776398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).