(4aS,10bS)-2,7,9-trimethyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one

C16H21NO — CID 54288118

IUPAC(4aS,10bS)-2,7,9-trimethyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one
SMILESCc1cc(C)c2c(c1)[C@H]1CN(C)CC[C@H]1CC2=O
InChIInChI=1S/C16H21NO/c1-10-6-11(2)16-13(7-10)14-9-17(3)5-4-12(14)8-15(16)18/h6-7,12,14H,4-5,8-9H2,1-3H3/t12-,14-/m0/s1
InChIKeyRVPHFBXESBBWKH-JSGCOSHPSA-N
MW243.35 g/mol
LogP2.93
Rot. Bonds

About (4aS,10bS)-2,7,9-trimethyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one

(4aS,10bS)-2,7,9-trimethyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one (PubChem CID 54288118) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is (4aS,10bS)-2,7,9-trimethyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one.

Molecular Properties

Compound Name(4aS,10bS)-2,7,9-trimethyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one
PubChem CID54288118
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name(4aS,10bS)-2,7,9-trimethyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one
SMILESCc1cc(C)c2c(c1)[C@H]1CN(C)CC[C@H]1CC2=O
InChIInChI=1S/C16H21NO/c1-10-6-11(2)16-13(7-10)14-9-17(3)5-4-12(14)8-15(16)18/h6-7,12,14H,4-5,8-9H2,1-3H3/t12-,14-/m0/s1
InChIKeyRVPHFBXESBBWKH-JSGCOSHPSA-N
XLogP2.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,10bS)-2,7,9-trimethyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one?
The IUPAC name of (4aS,10bS)-2,7,9-trimethyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one (CID 54288118) is (4aS,10bS)-2,7,9-trimethyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one.
What is the SMILES notation for (4aS,10bS)-2,7,9-trimethyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one?
The canonical SMILES for (4aS,10bS)-2,7,9-trimethyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one is Cc1cc(C)c2c(c1)[C@H]1CN(C)CC[C@H]1CC2=O.
What is the InChIKey of (4aS,10bS)-2,7,9-trimethyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one?
The InChIKey is RVPHFBXESBBWKH-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H21NO/c1-10-6-11(2)16-13(7-10)14-9-17(3)5-4-12(14)8-15(16)18/h6-7,12,14H,4-5,8-9H2,1-3H3/t12-,14-/m0/s1.
What are the key properties of (4aS,10bS)-2,7,9-trimethyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one?
(4aS,10bS)-2,7,9-trimethyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one has a molecular weight of 243.35 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-2,7,9-trimethyl-1,3,4,4a,5,10b-hexahydrobenzo[h]isoquinolin-6-one is sourced from PubChem (CID 54288118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).