3-methyl-1-(6-piperidin-1-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole

C18H28N4 — CID 133463815

IUPAC3-methyl-1-(6-piperidin-1-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCC1CN(c2cc(N3CCCCC3)ncn2)C2CCCCC12
InChIInChI=1S/C18H28N4/c1-14-12-22(16-8-4-3-7-15(14)16)18-11-17(19-13-20-18)21-9-5-2-6-10-21/h11,13-16H,2-10,12H2,1H3
InChIKeyILHZNJVMNIEGMT-UHFFFAOYSA-N
MW300.45 g/mol
LogP3.48
Rot. Bonds2

About 3-methyl-1-(6-piperidin-1-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole

3-methyl-1-(6-piperidin-1-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole (PubChem CID 133463815) has the molecular formula C18H28N4 and a molecular weight of 300.45 g/mol. Its IUPAC name is 3-methyl-1-(6-piperidin-1-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole.

Molecular Properties

Compound Name3-methyl-1-(6-piperidin-1-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole
PubChem CID133463815
Molecular FormulaC18H28N4
Molecular Weight300.45 g/mol
Exact Mass300.23
IUPAC Name3-methyl-1-(6-piperidin-1-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCC1CN(c2cc(N3CCCCC3)ncn2)C2CCCCC12
InChIInChI=1S/C18H28N4/c1-14-12-22(16-8-4-3-7-15(14)16)18-11-17(19-13-20-18)21-9-5-2-6-10-21/h11,13-16H,2-10,12H2,1H3
InChIKeyILHZNJVMNIEGMT-UHFFFAOYSA-N
XLogP3.48
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-methyl-1-(6-piperidin-1-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole with MolForge

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Related Compounds

1-[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine
CID 97402946
N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine
CID 97402974
(3aR,7aS)-2-(cyclopropylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 127023616
4-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-yl]-6-(4-methyl-1-piperazinyl)-2-pyrimidinamine
CID 56868687
4-[(3R)-3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]pyrimidin-2-amine
CID 95718410
N,N-dimethyl-6-[4-[(1S)-1-pyrrolidin-1-ylethyl]piperidin-1-yl]pyrimidin-4-amine
CID 97205568
(3aS,4R)-2-(6-fluoropyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 129232819
1-(6-Fluoropyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 82750561
(4aR,8aR)-1-(6-fluoropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727531
6-fluoro-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]pyrimidin-4-amine
CID 114156479
1-(6-fluoropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 115416560
6-fluoro-N-methyl-N-(2-methylcyclohexyl)pyrimidin-4-amine
CID 115416765

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(6-piperidin-1-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole?
The IUPAC name of 3-methyl-1-(6-piperidin-1-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole (CID 133463815) is 3-methyl-1-(6-piperidin-1-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole.
What is the SMILES notation for 3-methyl-1-(6-piperidin-1-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole?
The canonical SMILES for 3-methyl-1-(6-piperidin-1-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole is CC1CN(c2cc(N3CCCCC3)ncn2)C2CCCCC12.
What is the InChIKey of 3-methyl-1-(6-piperidin-1-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole?
The InChIKey is ILHZNJVMNIEGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4/c1-14-12-22(16-8-4-3-7-15(14)16)18-11-17(19-13-20-18)21-9-5-2-6-10-21/h11,13-16H,2-10,12H2,1H3.
What are the key properties of 3-methyl-1-(6-piperidin-1-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole?
3-methyl-1-(6-piperidin-1-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole has a molecular weight of 300.45 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(6-piperidin-1-ylpyrimidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 133463815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).