(4aS,10bS)-7-methoxy-2-methyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one

C15H19NO2 — CID 56990672

IUPAC(4aS,10bS)-7-methoxy-2-methyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one
SMILESCOc1cccc2c1C(=O)C[C@@H]1CCN(C)C[C@H]21
InChIInChI=1S/C15H19NO2/c1-16-7-6-10-8-13(17)15-11(12(10)9-16)4-3-5-14(15)18-2/h3-5,10,12H,6-9H2,1-2H3/t10-,12-/m0/s1
InChIKeyHCMDHUBCQLZYCM-JQWIXIFHSA-N
MW245.32 g/mol
LogP2.32
Rot. Bonds1

About (4aS,10bS)-7-methoxy-2-methyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one

(4aS,10bS)-7-methoxy-2-methyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one (PubChem CID 56990672) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is (4aS,10bS)-7-methoxy-2-methyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one.

Molecular Properties

Compound Name(4aS,10bS)-7-methoxy-2-methyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one
PubChem CID56990672
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name(4aS,10bS)-7-methoxy-2-methyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one
SMILESCOc1cccc2c1C(=O)C[C@@H]1CCN(C)C[C@H]21
InChIInChI=1S/C15H19NO2/c1-16-7-6-10-8-13(17)15-11(12(10)9-16)4-3-5-14(15)18-2/h3-5,10,12H,6-9H2,1-2H3/t10-,12-/m0/s1
InChIKeyHCMDHUBCQLZYCM-JQWIXIFHSA-N
XLogP2.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,10bS)-7-methoxy-2-methyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one with MolForge

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Related Compounds

2,7-dimethyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one
CID 18361946
8-ethyl-7-hydroxy-9-methoxy-2-methyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one
CID 18361942
(4aR,10bS)-7-methoxy-2-methyl-1,3,4,4a,5,10b-hexahydrochromeno[4,3-c]pyridine;hydrochloride
CID 70426824
(3R)-3-amino-7-methoxy-2,3-dihydroinden-1-one;hydrochloride
CID 11608195
(4aR,10bR)-2,10-dimethyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one
CID 131859515
5-methoxy-2,3,4,4a,10,10a-hexahydro-1H-phenanthren-9-one
CID 66651992
4-(2-methoxyphenyl)-1-methylpyrrolidin-3-amine
CID 82395877
(2R,3R,6R)-3-(2-methoxyphenyl)-5-methyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56911529
6-methoxy-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]indene
CID 90201598
(4aR,10bS)-2-methyl-1,3,4,4a,5,10b-hexahydrothiochromeno[4,3-c]pyridine;hydrochloride
CID 70427817
5-(2-methoxyphenyl)-1-methyl-1,4-diazepane
CID 82286361
8-methoxy-3-(2-methoxyphenyl)-3,4-dihydroisochromen-1-one
CID 175310251

Frequently Asked Questions

What is the IUPAC name of (4aS,10bS)-7-methoxy-2-methyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one?
The IUPAC name of (4aS,10bS)-7-methoxy-2-methyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one (CID 56990672) is (4aS,10bS)-7-methoxy-2-methyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one.
What is the SMILES notation for (4aS,10bS)-7-methoxy-2-methyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one?
The canonical SMILES for (4aS,10bS)-7-methoxy-2-methyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one is COc1cccc2c1C(=O)C[C@@H]1CCN(C)C[C@H]21.
What is the InChIKey of (4aS,10bS)-7-methoxy-2-methyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one?
The InChIKey is HCMDHUBCQLZYCM-JQWIXIFHSA-N. The full InChI is InChI=1S/C15H19NO2/c1-16-7-6-10-8-13(17)15-11(12(10)9-16)4-3-5-14(15)18-2/h3-5,10,12H,6-9H2,1-2H3/t10-,12-/m0/s1.
What are the key properties of (4aS,10bS)-7-methoxy-2-methyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one?
(4aS,10bS)-7-methoxy-2-methyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one has a molecular weight of 245.32 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-7-methoxy-2-methyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one is sourced from PubChem (CID 56990672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).