2-[2-(6-methyl-3-pyridinyl)propan-2-yl]-1,3,4,5,10,10a-hexahydrobenzo[g]isoquinoline-4a-carbaldehyde

C23H28N2O — CID 155678428

IUPAC2-[2-(6-methyl-3-pyridinyl)propan-2-yl]-1,3,4,5,10,10a-hexahydrobenzo[g]isoquinoline-4a-carbaldehyde
SMILESCc1ccc(C(C)(C)N2CCC3(C=O)Cc4ccccc4CC3C2)cn1
InChIInChI=1S/C23H28N2O/c1-17-8-9-20(14-24-17)22(2,3)25-11-10-23(16-26)13-19-7-5-4-6-18(19)12-21(23)15-25/h4-9,14,16,21H,10-13,15H2,1-3H3
InChIKeyXJNKVCWPQORLJA-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.93
Rot. Bonds3

About 2-[2-(6-methyl-3-pyridinyl)propan-2-yl]-1,3,4,5,10,10a-hexahydrobenzo[g]isoquinoline-4a-carbaldehyde

2-[2-(6-methyl-3-pyridinyl)propan-2-yl]-1,3,4,5,10,10a-hexahydrobenzo[g]isoquinoline-4a-carbaldehyde (PubChem CID 155678428) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is 2-[2-(6-methyl-3-pyridinyl)propan-2-yl]-1,3,4,5,10,10a-hexahydrobenzo[g]isoquinoline-4a-carbaldehyde.

Molecular Properties

Compound Name2-[2-(6-methyl-3-pyridinyl)propan-2-yl]-1,3,4,5,10,10a-hexahydrobenzo[g]isoquinoline-4a-carbaldehyde
PubChem CID155678428
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name2-[2-(6-methyl-3-pyridinyl)propan-2-yl]-1,3,4,5,10,10a-hexahydrobenzo[g]isoquinoline-4a-carbaldehyde
SMILESCc1ccc(C(C)(C)N2CCC3(C=O)Cc4ccccc4CC3C2)cn1
InChIInChI=1S/C23H28N2O/c1-17-8-9-20(14-24-17)22(2,3)25-11-10-23(16-26)13-19-7-5-4-6-18(19)12-21(23)15-25/h4-9,14,16,21H,10-13,15H2,1-3H3
InChIKeyXJNKVCWPQORLJA-UHFFFAOYSA-N
XLogP3.93
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[3-(ethoxymethyl)-3-(2-phenylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
CID 135322558
N-[[3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]-N-[2-(methylamino)phenyl]formamide
CID 162430689
2-methyl-5-[2-[(3R)-3-(oxolan-2-yl)-3-(2-phenylethyl)pyrrolidin-1-yl]propan-2-yl]pyridine
CID 175820841
5-[2-[3-(5,5-dimethyloxolan-2-yl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine;2-ethylthiophene
CID 142429972
2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]propan-2-yl N-phenylcarbamate
CID 162430371
5-[2-[3-tert-butyl-3-[2-(5-fluorothiophen-2-yl)ethyl]pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
CID 162430524
[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methanamine;formamide
CID 162430353
2-[2-[(3S)-3-(2-ethoxypropan-2-yl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-1H-indole
CID 166506627
5-[2-[(3R)-3-(difluoromethoxymethyl)-3-(2-thiophen-2-ylethyl)pyrrolidin-1-yl]propan-2-yl]-2-methylpyridine
CID 175820731
1-[2-[(3S)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-3-methylurea
CID 166506621
2-[2-[(3S)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]ethyl]-4-methyl-1,3-thiazole
CID 166506707
5-tert-butyl-2-methylpyridine;ethane
CID 162055015

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-methyl-3-pyridinyl)propan-2-yl]-1,3,4,5,10,10a-hexahydrobenzo[g]isoquinoline-4a-carbaldehyde?
The IUPAC name of 2-[2-(6-methyl-3-pyridinyl)propan-2-yl]-1,3,4,5,10,10a-hexahydrobenzo[g]isoquinoline-4a-carbaldehyde (CID 155678428) is 2-[2-(6-methyl-3-pyridinyl)propan-2-yl]-1,3,4,5,10,10a-hexahydrobenzo[g]isoquinoline-4a-carbaldehyde.
What is the SMILES notation for 2-[2-(6-methyl-3-pyridinyl)propan-2-yl]-1,3,4,5,10,10a-hexahydrobenzo[g]isoquinoline-4a-carbaldehyde?
The canonical SMILES for 2-[2-(6-methyl-3-pyridinyl)propan-2-yl]-1,3,4,5,10,10a-hexahydrobenzo[g]isoquinoline-4a-carbaldehyde is Cc1ccc(C(C)(C)N2CCC3(C=O)Cc4ccccc4CC3C2)cn1.
What is the InChIKey of 2-[2-(6-methyl-3-pyridinyl)propan-2-yl]-1,3,4,5,10,10a-hexahydrobenzo[g]isoquinoline-4a-carbaldehyde?
The InChIKey is XJNKVCWPQORLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O/c1-17-8-9-20(14-24-17)22(2,3)25-11-10-23(16-26)13-19-7-5-4-6-18(19)12-21(23)15-25/h4-9,14,16,21H,10-13,15H2,1-3H3.
What are the key properties of 2-[2-(6-methyl-3-pyridinyl)propan-2-yl]-1,3,4,5,10,10a-hexahydrobenzo[g]isoquinoline-4a-carbaldehyde?
2-[2-(6-methyl-3-pyridinyl)propan-2-yl]-1,3,4,5,10,10a-hexahydrobenzo[g]isoquinoline-4a-carbaldehyde has a molecular weight of 348.49 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-methyl-3-pyridinyl)propan-2-yl]-1,3,4,5,10,10a-hexahydrobenzo[g]isoquinoline-4a-carbaldehyde is sourced from PubChem (CID 155678428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).