[6-(aminomethyl)-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl]-(4-ethyl-3,4,4a,5,6,8a-hexahydronaphthalen-2-yl)methanone

C23H31N2O+ — CID 91378098

IUPAC[6-(aminomethyl)-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl]-(4-ethyl-3,4,4a,5,6,8a-hexahydronaphthalen-2-yl)methanone
SMILESC[CH+]C1CC(C(=O)N2CCC3CC(CN)=CC=C3C2)=CC2C=CCCC21
InChIInChI=1S/C23H31N2O/c1-2-17-12-21(13-19-5-3-4-6-22(17)19)23(26)25-10-9-18-11-16(14-24)7-8-20(18)15-25/h2-3,5,7-8,13,17-19,22H,4,6,9-12,14-15,24H2,1H3/q+1
InChIKeyZQCLCNKTIQAOQQ-UHFFFAOYSA-N
MW351.51 g/mol
LogP3.80
Rot. Bonds3

About [6-(aminomethyl)-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl]-(4-ethyl-3,4,4a,5,6,8a-hexahydronaphthalen-2-yl)methanone

[6-(aminomethyl)-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl]-(4-ethyl-3,4,4a,5,6,8a-hexahydronaphthalen-2-yl)methanone (PubChem CID 91378098) has the molecular formula C23H31N2O+ and a molecular weight of 351.51 g/mol. Its IUPAC name is [6-(aminomethyl)-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl]-(4-ethyl-3,4,4a,5,6,8a-hexahydronaphthalen-2-yl)methanone.

Molecular Properties

Compound Name[6-(aminomethyl)-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl]-(4-ethyl-3,4,4a,5,6,8a-hexahydronaphthalen-2-yl)methanone
PubChem CID91378098
Molecular FormulaC23H31N2O+
Molecular Weight351.51 g/mol
Exact Mass351.24
IUPAC Name[6-(aminomethyl)-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl]-(4-ethyl-3,4,4a,5,6,8a-hexahydronaphthalen-2-yl)methanone
SMILESC[CH+]C1CC(C(=O)N2CCC3CC(CN)=CC=C3C2)=CC2C=CCCC21
InChIInChI=1S/C23H31N2O/c1-2-17-12-21(13-19-5-3-4-6-22(17)19)23(26)25-10-9-18-11-16(14-24)7-8-20(18)15-25/h2-3,5,7-8,13,17-19,22H,4,6,9-12,14-15,24H2,1H3/q+1
InChIKeyZQCLCNKTIQAOQQ-UHFFFAOYSA-N
XLogP3.80
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [6-(aminomethyl)-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl]-(4-ethyl-3,4,4a,5,6,8a-hexahydronaphthalen-2-yl)methanone with MolForge

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Related Compounds

3-[2-(1-methylpiperidin-4-yl)ethyl]-1H-pyridin-2-one
CID 22973382
N-methyl-4-piperidin-4-ylcyclohexene-1-carboxamide
CID 68083020
2-[(6R)-2-(2-methylpropyl)-3,4,4a,5,5a,6-hexahydro-1H-benzo[g]isoquinolin-6-yl]acetamide
CID 69469254
1'-(cyclohexylmethyl)-N-methylspiro[3a,7a-dihydroindene-3,4'-piperidine]-1-carboxamide
CID 71132022
2-[4-Amino-3-(aminomethyl)butyl]-6,7-dimethylidene-5,6a-dihydrobenzo[de]isoquinoline-1,3-dione
CID 88344110
(4-Ethylpiperazin-1-yl)-[4-(5-methyl-1,2,3,6-tetrahydropyridin-3-yl)cyclohex-2-en-1-yl]methanone
CID 118548969
N-[[4-(6-ethylcyclohexen-1-yl)-1-methylpiperidin-4-yl]methyl]-5,6-dimethylcyclohexa-1,5-diene-1-carboxamide
CID 123703683
N,N-bis(3-methylbutyl)-6-(3-piperidin-1-ylpropyl)cyclohexa-1,3-diene-1-carboxamide
CID 141118852
N-methyl-4-[2-(piperidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]cyclohexane-1-carboxamide
CID 141326355
N-ethyl-4-[2-(piperidin-1-ylmethyl)cyclohexa-2,4-dien-1-yl]cyclohexane-1-carboxamide
CID 141326361
8-Amino-2-methyl-3a,4,5,6,7,8-hexahydrobenzo[de]isoquinoline-1,3-dione
CID 141779147
2-[6-(Methylamino)heptyl]-3a,9b-dihydrobenzo[de]isoquinoline-1,3-dione
CID 143726791

Frequently Asked Questions

What is the IUPAC name of [6-(aminomethyl)-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl]-(4-ethyl-3,4,4a,5,6,8a-hexahydronaphthalen-2-yl)methanone?
The IUPAC name of [6-(aminomethyl)-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl]-(4-ethyl-3,4,4a,5,6,8a-hexahydronaphthalen-2-yl)methanone (CID 91378098) is [6-(aminomethyl)-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl]-(4-ethyl-3,4,4a,5,6,8a-hexahydronaphthalen-2-yl)methanone.
What is the SMILES notation for [6-(aminomethyl)-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl]-(4-ethyl-3,4,4a,5,6,8a-hexahydronaphthalen-2-yl)methanone?
The canonical SMILES for [6-(aminomethyl)-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl]-(4-ethyl-3,4,4a,5,6,8a-hexahydronaphthalen-2-yl)methanone is C[CH+]C1CC(C(=O)N2CCC3CC(CN)=CC=C3C2)=CC2C=CCCC21.
What is the InChIKey of [6-(aminomethyl)-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl]-(4-ethyl-3,4,4a,5,6,8a-hexahydronaphthalen-2-yl)methanone?
The InChIKey is ZQCLCNKTIQAOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N2O/c1-2-17-12-21(13-19-5-3-4-6-22(17)19)23(26)25-10-9-18-11-16(14-24)7-8-20(18)15-25/h2-3,5,7-8,13,17-19,22H,4,6,9-12,14-15,24H2,1H3/q+1.
What are the key properties of [6-(aminomethyl)-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl]-(4-ethyl-3,4,4a,5,6,8a-hexahydronaphthalen-2-yl)methanone?
[6-(aminomethyl)-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl]-(4-ethyl-3,4,4a,5,6,8a-hexahydronaphthalen-2-yl)methanone has a molecular weight of 351.51 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(aminomethyl)-3,4,4a,5-tetrahydro-1H-isoquinolin-2-yl]-(4-ethyl-3,4,4a,5,6,8a-hexahydronaphthalen-2-yl)methanone is sourced from PubChem (CID 91378098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).