(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(1-methylcyclohexyl)methanone

C16H28N2O — CID 106828108

IUPAC(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(1-methylcyclohexyl)methanone
SMILESCC1(C(=O)N2CC3CCCC(N)C3C2)CCCCC1
InChIInChI=1S/C16H28N2O/c1-16(8-3-2-4-9-16)15(19)18-10-12-6-5-7-14(17)13(12)11-18/h12-14H,2-11,17H2,1H3
InChIKeyXIRSDMYEYIOFAU-UHFFFAOYSA-N
MW264.41 g/mol
LogP2.54
Rot. Bonds1

About (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(1-methylcyclohexyl)methanone

(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(1-methylcyclohexyl)methanone (PubChem CID 106828108) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(1-methylcyclohexyl)methanone.

Molecular Properties

Compound Name(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(1-methylcyclohexyl)methanone
PubChem CID106828108
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(1-methylcyclohexyl)methanone
SMILESCC1(C(=O)N2CC3CCCC(N)C3C2)CCCCC1
InChIInChI=1S/C16H28N2O/c1-16(8-3-2-4-9-16)15(19)18-10-12-6-5-7-14(17)13(12)11-18/h12-14H,2-11,17H2,1H3
InChIKeyXIRSDMYEYIOFAU-UHFFFAOYSA-N
XLogP2.54
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(1-methylcyclohexyl)methanone with MolForge

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Related Compounds

(3-aminopiperidin-1-yl)-(1-methylcyclohexyl)methanone
CID 103840779
1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-methylpiperidin-3-yl)methanone
CID 119945501
1-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-propoxyethanone
CID 113412124
(4-amino-3-methylpiperidin-1-yl)-(1-methylcyclobutyl)methanone;hydrochloride
CID 119592406
(3R)-1-(1-methylcyclopentanecarbonyl)piperidine-3-carboxylic acid
CID 81119321
[(3R)-3-hydroxypyrrolidin-1-yl]-(1-methylcycloheptyl)methanone
CID 110027381
1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride
CID 119788100
(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(thian-2-yl)methanone
CID 113414698
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(1-methylcyclohexyl)methanone
CID 106828121
(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-[(1S)-2,2-dimethylcyclopropyl]methanone;hydrochloride
CID 86815216
(4-amino-3,3-dimethylpiperidin-1-yl)-(1-methylcyclopentyl)methanone
CID 120817727
(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-methylfuran-3-yl)methanone
CID 113412127

Frequently Asked Questions

What is the IUPAC name of (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(1-methylcyclohexyl)methanone?
The IUPAC name of (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(1-methylcyclohexyl)methanone (CID 106828108) is (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(1-methylcyclohexyl)methanone.
What is the SMILES notation for (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(1-methylcyclohexyl)methanone?
The canonical SMILES for (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(1-methylcyclohexyl)methanone is CC1(C(=O)N2CC3CCCC(N)C3C2)CCCCC1.
What is the InChIKey of (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(1-methylcyclohexyl)methanone?
The InChIKey is XIRSDMYEYIOFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-16(8-3-2-4-9-16)15(19)18-10-12-6-5-7-14(17)13(12)11-18/h12-14H,2-11,17H2,1H3.
What are the key properties of (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(1-methylcyclohexyl)methanone?
(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(1-methylcyclohexyl)methanone has a molecular weight of 264.41 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(1-methylcyclohexyl)methanone is sourced from PubChem (CID 106828108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).