1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-(4-methylpiperazin-1-yl)butane-1,4-dione

C18H29N3O2 — CID 66794486

IUPAC1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-(4-methylpiperazin-1-yl)butane-1,4-dione
SMILESCN1CCN(C(=O)CCC(=O)N2CCC3CCCC=C3C2)CC1
InChIInChI=1S/C18H29N3O2/c1-19-10-12-20(13-11-19)17(22)6-7-18(23)21-9-8-15-4-2-3-5-16(15)14-21/h5,15H,2-4,6-14H2,1H3
InChIKeyLQZRCMMPTSADRO-UHFFFAOYSA-N
MW319.45 g/mol
LogP1.50
Rot. Bonds3

About 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-(4-methylpiperazin-1-yl)butane-1,4-dione

1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-(4-methylpiperazin-1-yl)butane-1,4-dione (PubChem CID 66794486) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-(4-methylpiperazin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-(4-methylpiperazin-1-yl)butane-1,4-dione
PubChem CID66794486
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-(4-methylpiperazin-1-yl)butane-1,4-dione
SMILESCN1CCN(C(=O)CCC(=O)N2CCC3CCCC=C3C2)CC1
InChIInChI=1S/C18H29N3O2/c1-19-10-12-20(13-11-19)17(22)6-7-18(23)21-9-8-15-4-2-3-5-16(15)14-21/h5,15H,2-4,6-14H2,1H3
InChIKeyLQZRCMMPTSADRO-UHFFFAOYSA-N
XLogP1.50
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[1-(Cyclohex-3-en-1-ylmethyl)piperidin-4-yl](3-methylpiperidin-1-yl)methanone
CID 655246
Cambridge id 6578492
CID 3655508
[1-[[(1S)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 807303
[1-[[(1S)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 807307
[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 807309
[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 807310
Cyclohex-4-ene-1,2 diylbis(piperidin-1-yl-methanone)
CID 264701
1-{3-[1-(1-Cyclohexen-1-ylacetyl)-4-piperidinyl]propanoyl}-4-ethylpiperazine
CID 26324048
1-{3-[1-(1-Cyclohexen-1-ylcarbonyl)-4-piperidinyl]propanoyl}-4-ethylpiperazine
CID 28356482
1-{3-[1-(3-Cyclohexen-1-ylmethyl)-4-piperidinyl]propanoyl}-4-ethylpiperazine
CID 45236580
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(4-methylpiperidin-1-yl)pentane-1,5-dione
CID 66794131
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-(3-methylpiperidin-1-yl)butane-1,4-dione
CID 66794153

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-(4-methylpiperazin-1-yl)butane-1,4-dione?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-(4-methylpiperazin-1-yl)butane-1,4-dione (CID 66794486) is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-(4-methylpiperazin-1-yl)butane-1,4-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-(4-methylpiperazin-1-yl)butane-1,4-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-(4-methylpiperazin-1-yl)butane-1,4-dione is CN1CCN(C(=O)CCC(=O)N2CCC3CCCC=C3C2)CC1.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-(4-methylpiperazin-1-yl)butane-1,4-dione?
The InChIKey is LQZRCMMPTSADRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-19-10-12-20(13-11-19)17(22)6-7-18(23)21-9-8-15-4-2-3-5-16(15)14-21/h5,15H,2-4,6-14H2,1H3.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-(4-methylpiperazin-1-yl)butane-1,4-dione?
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-(4-methylpiperazin-1-yl)butane-1,4-dione has a molecular weight of 319.45 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-(4-methylpiperazin-1-yl)butane-1,4-dione is sourced from PubChem (CID 66794486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).