2,3,6-trimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one

C14H20N2O — CID 15572948

IUPAC2,3,6-trimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one
SMILESCc1[nH]c2c(c1C)C(=O)C1CN(C)CCC1C2
InChIInChI=1S/C14H20N2O/c1-8-9(2)15-12-6-10-4-5-16(3)7-11(10)14(17)13(8)12/h10-11,15H,4-7H2,1-3H3
InChIKeyKBUWLDZFMSKMLE-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.94
Rot. Bonds

About 2,3,6-trimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one

2,3,6-trimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one (PubChem CID 15572948) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 2,3,6-trimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one.

Molecular Properties

Compound Name2,3,6-trimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one
PubChem CID15572948
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name2,3,6-trimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one
SMILESCc1[nH]c2c(c1C)C(=O)C1CN(C)CCC1C2
InChIInChI=1S/C14H20N2O/c1-8-9(2)15-12-6-10-4-5-16(3)7-11(10)14(17)13(8)12/h10-11,15H,4-7H2,1-3H3
InChIKeyKBUWLDZFMSKMLE-UHFFFAOYSA-N
XLogP1.94
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,6-trimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one?
The IUPAC name of 2,3,6-trimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one (CID 15572948) is 2,3,6-trimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one.
What is the SMILES notation for 2,3,6-trimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one?
The canonical SMILES for 2,3,6-trimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one is Cc1[nH]c2c(c1C)C(=O)C1CN(C)CCC1C2.
What is the InChIKey of 2,3,6-trimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one?
The InChIKey is KBUWLDZFMSKMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-8-9(2)15-12-6-10-4-5-16(3)7-11(10)14(17)13(8)12/h10-11,15H,4-7H2,1-3H3.
What are the key properties of 2,3,6-trimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one?
2,3,6-trimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one has a molecular weight of 232.33 g/mol, XLogP of 1.94, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one is sourced from PubChem (CID 15572948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).