(2S)-1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-2-yl)-2-piperidin-1-ium-1-ylpropan-1-one

C23H35N2O3+ — CID 7453280

IUPAC(2S)-1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-2-yl)-2-piperidin-1-ium-1-ylpropan-1-one
SMILESCOc1cc2c(cc1OC)C1(CCCC1)CN(C(=O)C(C)[NH+]1CCCCC1)C2
InChIInChI=1S/C23H34N2O3/c1-17(24-11-7-4-8-12-24)22(26)25-15-18-13-20(27-2)21(28-3)14-19(18)23(16-25)9-5-6-10-23/h13-14,17H,4-12,15-16H2,1-3H3/p+1
InChIKeyJVYVYSVPTBMPDL-UHFFFAOYSA-O
MW387.54 g/mol
LogP2.32
Rot. Bonds4

About (2S)-1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-2-yl)-2-piperidin-1-ium-1-ylpropan-1-one

(2S)-1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-2-yl)-2-piperidin-1-ium-1-ylpropan-1-one (PubChem CID 7453280) has the molecular formula C23H35N2O3+ and a molecular weight of 387.54 g/mol. Its IUPAC name is (2S)-1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-2-yl)-2-piperidin-1-ium-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-2-yl)-2-piperidin-1-ium-1-ylpropan-1-one
PubChem CID7453280
Molecular FormulaC23H35N2O3+
Molecular Weight387.54 g/mol
Exact Mass387.26
IUPAC Name(2S)-1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-2-yl)-2-piperidin-1-ium-1-ylpropan-1-one
SMILESCOc1cc2c(cc1OC)C1(CCCC1)CN(C(=O)C(C)[NH+]1CCCCC1)C2
InChIInChI=1S/C23H34N2O3/c1-17(24-11-7-4-8-12-24)22(26)25-15-18-13-20(27-2)21(28-3)14-19(18)23(16-25)9-5-6-10-23/h13-14,17H,4-12,15-16H2,1-3H3/p+1
InChIKeyJVYVYSVPTBMPDL-UHFFFAOYSA-O
XLogP2.32
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.54
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-2-yl)-2-piperidin-1-ium-1-ylpropan-1-one with MolForge

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Related Compounds

(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-(oxolan-2-yl)methanone
CID 110428590
N-[3-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-3-oxopropyl]acetamide
CID 110613928
5-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-carbonyl)-1H-pyridin-2-one
CID 110613933
1-(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-2-methylpropan-1-one
CID 110635796
1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-2-yl)-2-morpholin-4-ylethanone
CID 1375870
1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]-2-yl)-3-(furan-2-yl)propan-1-one
CID 110426050
ethyl 6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-carboxylate
CID 110635780
1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-yl)pentan-1-one
CID 110635748
(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-yl)-(2-methoxyphenyl)methanone
CID 110635765
6,7-dimethoxy-2-(2-methoxyethylsulfonyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclohexane]
CID 110619072
6,7-dimethoxy-2-prop-2-ynylspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane];hydrochloride
CID 44827817
3-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,4'-oxane]-2-carbonyl)benzonitrile
CID 110635764

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-2-yl)-2-piperidin-1-ium-1-ylpropan-1-one?
The IUPAC name of (2S)-1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-2-yl)-2-piperidin-1-ium-1-ylpropan-1-one (CID 7453280) is (2S)-1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-2-yl)-2-piperidin-1-ium-1-ylpropan-1-one.
What is the SMILES notation for (2S)-1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-2-yl)-2-piperidin-1-ium-1-ylpropan-1-one?
The canonical SMILES for (2S)-1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-2-yl)-2-piperidin-1-ium-1-ylpropan-1-one is COc1cc2c(cc1OC)C1(CCCC1)CN(C(=O)C(C)[NH+]1CCCCC1)C2.
What is the InChIKey of (2S)-1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-2-yl)-2-piperidin-1-ium-1-ylpropan-1-one?
The InChIKey is JVYVYSVPTBMPDL-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H34N2O3/c1-17(24-11-7-4-8-12-24)22(26)25-15-18-13-20(27-2)21(28-3)14-19(18)23(16-25)9-5-6-10-23/h13-14,17H,4-12,15-16H2,1-3H3/p+1.
What are the key properties of (2S)-1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-2-yl)-2-piperidin-1-ium-1-ylpropan-1-one?
(2S)-1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-2-yl)-2-piperidin-1-ium-1-ylpropan-1-one has a molecular weight of 387.54 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(6,7-dimethoxyspiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-2-yl)-2-piperidin-1-ium-1-ylpropan-1-one is sourced from PubChem (CID 7453280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).