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

C24H37N3O — CID 129188456

IUPAC2-(2-aminoethyl)-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one
SMILESCC(C)C1CCC(N2CCC3(CC2)C(=O)N(CCN)Cc2ccccc23)CC1
InChIInChI=1S/C24H37N3O/c1-18(2)19-7-9-21(10-8-19)26-14-11-24(12-15-26)22-6-4-3-5-20(22)17-27(16-13-25)23(24)28/h3-6,18-19,21H,7-17,25H2,1-2H3
InChIKeyOVSPTQBYWYLUIQ-UHFFFAOYSA-N
MW383.58 g/mol
LogP3.54
Rot. Bonds4

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

2-(2-aminoethyl)-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one (PubChem CID 129188456) has the molecular formula C24H37N3O and a molecular weight of 383.58 g/mol. Its IUPAC name is 2-(2-aminoethyl)-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one.

Molecular Properties

Compound Name2-(2-aminoethyl)-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one
PubChem CID129188456
Molecular FormulaC24H37N3O
Molecular Weight383.58 g/mol
Exact Mass383.29
IUPAC Name2-(2-aminoethyl)-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one
SMILESCC(C)C1CCC(N2CCC3(CC2)C(=O)N(CCN)Cc2ccccc23)CC1
InChIInChI=1S/C24H37N3O/c1-18(2)19-7-9-21(10-8-19)26-14-11-24(12-15-26)22-6-4-3-5-20(22)17-27(16-13-25)23(24)28/h3-6,18-19,21H,7-17,25H2,1-2H3
InChIKeyOVSPTQBYWYLUIQ-UHFFFAOYSA-N
XLogP3.54
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-aminoethyl)-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one with MolForge

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Related Compounds

Praziquantel
CID 4891
Arpraziquantel
CID 445900
1'-(cis-4-Isopropylcyclohexyl)-1,2-dihydro-3H-spiro[isoquinoline-4,4'-piperidin]-3-one
CID 24776407
1,2,3,8,9,9a-hexahydro-7H-benzo[de]-1,7-naphthyridin-7-one
CID 25143886
10-Methyl-1,4-dihydro-1,4-(epiminomethano)naphthalen-9-one
CID 429398
Praziquantel, (S)-
CID 1917817
Piperidine Derivative, 5j
CID 24776395
Piperidine Derivative, 5k
CID 24776396
Piperidine Derivative, 5l
CID 24776397
Piperidine Derivative, 5m
CID 24776398
Piperidine Derivative, 5n
CID 24776399
Piperidine Derivative, 5o
CID 24776400

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one?
The IUPAC name of 2-(2-aminoethyl)-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one (CID 129188456) is 2-(2-aminoethyl)-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one.
What is the SMILES notation for 2-(2-aminoethyl)-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one?
The canonical SMILES for 2-(2-aminoethyl)-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one is CC(C)C1CCC(N2CCC3(CC2)C(=O)N(CCN)Cc2ccccc23)CC1.
What is the InChIKey of 2-(2-aminoethyl)-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one?
The InChIKey is OVSPTQBYWYLUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O/c1-18(2)19-7-9-21(10-8-19)26-14-11-24(12-15-26)22-6-4-3-5-20(22)17-27(16-13-25)23(24)28/h3-6,18-19,21H,7-17,25H2,1-2H3.
What are the key properties of 2-(2-aminoethyl)-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one?
2-(2-aminoethyl)-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one has a molecular weight of 383.58 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-1'-(4-propan-2-ylcyclohexyl)spiro[1H-isoquinoline-4,4'-piperidine]-3-one is sourced from PubChem (CID 129188456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).