3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(piperidin-3-yl)methanone

C15H26N2O — CID 43620377

IUPAC3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(piperidin-3-yl)methanone
SMILESO=C(C1CCCNC1)N1CCC2CCCCC2C1
InChIInChI=1S/C15H26N2O/c18-15(13-6-3-8-16-10-13)17-9-7-12-4-1-2-5-14(12)11-17/h12-14,16H,1-11H2
InChIKeyNTQURPRZCRFUNT-UHFFFAOYSA-N
MW250.39 g/mol
LogP2.02
Rot. Bonds1

About 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(piperidin-3-yl)methanone

3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(piperidin-3-yl)methanone (PubChem CID 43620377) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(piperidin-3-yl)methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(piperidin-3-yl)methanone
PubChem CID43620377
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(piperidin-3-yl)methanone
SMILESO=C(C1CCCNC1)N1CCC2CCCCC2C1
InChIInChI=1S/C15H26N2O/c18-15(13-6-3-8-16-10-13)17-9-7-12-4-1-2-5-14(12)11-17/h12-14,16H,1-11H2
InChIKeyNTQURPRZCRFUNT-UHFFFAOYSA-N
XLogP2.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(piperidin-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl(piperidin-3-yl)methanone
CID 121202092
azepan-1-yl-[(3S)-piperidin-3-yl]methanone
CID 7169846
azocan-1-yl(piperidin-3-yl)methanone
CID 43211901
[(3S)-3-hydroxypiperidin-1-yl]-[(3S)-piperidin-3-yl]methanone
CID 93086400
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[(3S)-piperidin-3-yl]methanone
CID 81129891
[(3aR,7aR)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-[(3R)-pyrrolidin-3-yl]methanone
CID 129496385
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-piperidin-3-ylmethanone
CID 114797503
1-[(3R)-piperidine-3-carbonyl]piperidine-4-carboxamide
CID 7183153
piperidin-3-yl-(3-propylpyrrolidin-1-yl)methanone
CID 115734206
[(3S)-piperidin-3-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 81129587
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[(3R)-piperidin-3-yl]methanone
CID 81141639
[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-piperidin-3-ylmethanone;hydrochloride
CID 154911024

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(piperidin-3-yl)methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(piperidin-3-yl)methanone (CID 43620377) is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(piperidin-3-yl)methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(piperidin-3-yl)methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(piperidin-3-yl)methanone is O=C(C1CCCNC1)N1CCC2CCCCC2C1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(piperidin-3-yl)methanone?
The InChIKey is NTQURPRZCRFUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O/c18-15(13-6-3-8-16-10-13)17-9-7-12-4-1-2-5-14(12)11-17/h12-14,16H,1-11H2.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(piperidin-3-yl)methanone?
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(piperidin-3-yl)methanone has a molecular weight of 250.39 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(piperidin-3-yl)methanone is sourced from PubChem (CID 43620377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).