1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-9-phenylnonane-1,5-dione

C24H35NO2 — CID 153011758

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-9-phenylnonane-1,5-dione
SMILESO=C(CCCCc1ccccc1)CCCC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C24H35NO2/c26-23(14-7-4-11-20-9-2-1-3-10-20)15-8-16-24(27)25-18-17-21-12-5-6-13-22(21)19-25/h1-3,9-10,21-22H,4-8,11-19H2
InChIKeyVAERHFCRENCDAH-UHFFFAOYSA-N
MW369.55 g/mol
LogP5.18
Rot. Bonds9

About 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-9-phenylnonane-1,5-dione

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-9-phenylnonane-1,5-dione (PubChem CID 153011758) has the molecular formula C24H35NO2 and a molecular weight of 369.55 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-9-phenylnonane-1,5-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-9-phenylnonane-1,5-dione
PubChem CID153011758
Molecular FormulaC24H35NO2
Molecular Weight369.55 g/mol
Exact Mass369.27
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-9-phenylnonane-1,5-dione
SMILESO=C(CCCCc1ccccc1)CCCC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C24H35NO2/c26-23(14-7-4-11-20-9-2-1-3-10-20)15-8-16-24(27)25-18-17-21-12-5-6-13-22(21)19-25/h1-3,9-10,21-22H,4-8,11-19H2
InChIKeyVAERHFCRENCDAH-UHFFFAOYSA-N
XLogP5.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.55
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-9-phenylnonane-1,5-dione with MolForge

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Related Compounds

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-phenylhexane-1,5-dione
CID 159313344
6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-oxohexanoic acid
CID 43620227
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(2-hydroxyphenyl)propan-1-one
CID 95568172
11-phenyl-1-pyrrolidin-1-ylundecan-1-one
CID 10805309
2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-oxobutyl]isoindole-1,3-dione
CID 8803181
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-oxobutanoic acid
CID 67757796
1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-5-phenylpentan-1-one
CID 56875991
1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 43119516
1,9-diphenylnonan-5-one
CID 23467830
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromopropan-1-one
CID 66795198
1-(4-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 1122148

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-9-phenylnonane-1,5-dione?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-9-phenylnonane-1,5-dione (CID 153011758) is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-9-phenylnonane-1,5-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-9-phenylnonane-1,5-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-9-phenylnonane-1,5-dione is O=C(CCCCc1ccccc1)CCCC(=O)N1CCC2CCCCC2C1.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-9-phenylnonane-1,5-dione?
The InChIKey is VAERHFCRENCDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO2/c26-23(14-7-4-11-20-9-2-1-3-10-20)15-8-16-24(27)25-18-17-21-12-5-6-13-22(21)19-25/h1-3,9-10,21-22H,4-8,11-19H2.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-9-phenylnonane-1,5-dione?
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-9-phenylnonane-1,5-dione has a molecular weight of 369.55 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-9-phenylnonane-1,5-dione is sourced from PubChem (CID 153011758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).