(10aS)-1,2-dimethyl-2,10a-dihydro-1H-pyrrolo[1,2-b]isoquinolin-3-one

C14H15NO — CID 101152473

IUPAC(10aS)-1,2-dimethyl-2,10a-dihydro-1H-pyrrolo[1,2-b]isoquinolin-3-one
SMILESCC1C(=O)N2C=c3ccccc3=C[C@@H]2C1C
InChIInChI=1S/C14H15NO/c1-9-10(2)14(16)15-8-12-6-4-3-5-11(12)7-13(9)15/h3-10,13H,1-2H3/t9?,10?,13-/m1/s1
InChIKeyIVQKHOMPCPUIBI-SRHKJQAYSA-N
MW213.28 g/mol
LogP0.70
Rot. Bonds

About (10aS)-1,2-dimethyl-2,10a-dihydro-1H-pyrrolo[1,2-b]isoquinolin-3-one

(10aS)-1,2-dimethyl-2,10a-dihydro-1H-pyrrolo[1,2-b]isoquinolin-3-one (PubChem CID 101152473) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is (10aS)-1,2-dimethyl-2,10a-dihydro-1H-pyrrolo[1,2-b]isoquinolin-3-one.

Molecular Properties

Compound Name(10aS)-1,2-dimethyl-2,10a-dihydro-1H-pyrrolo[1,2-b]isoquinolin-3-one
PubChem CID101152473
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name(10aS)-1,2-dimethyl-2,10a-dihydro-1H-pyrrolo[1,2-b]isoquinolin-3-one
SMILESCC1C(=O)N2C=c3ccccc3=C[C@@H]2C1C
InChIInChI=1S/C14H15NO/c1-9-10(2)14(16)15-8-12-6-4-3-5-11(12)7-13(9)15/h3-10,13H,1-2H3/t9?,10?,13-/m1/s1
InChIKeyIVQKHOMPCPUIBI-SRHKJQAYSA-N
XLogP0.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 13045168
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CID 59340966
(3R,4R)-1-benzyl-3-methyl-4-phenylsulfanylazetidin-2-one
CID 15624083
(3R,6S,7S,7aS)-6,7-dimethyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 11218500
(1S,3R)-1,2,3-trimethyl-2,3-dihydro-1H-indene
CID 58834632
3-(2-hydroxyphenyl)-6,7-dimethyl-3-azabicyclo[3.2.0]heptane-2,4-dione
CID 130184890
3,4-dimethyl-1-[2-(2-methylphenyl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 79181540
3-amino-4,5-dimethyl-1-phenylpyrrolidin-2-one
CID 70547159
2-methyl-2H-indole
CID 58371059
4-benzyl-3-methyloxolan-2-one
CID 86193814
(3R,4R,5S)-3,4-dimethyl-5-phenyloxolan-2-one
CID 101000241
1-hydroxy-3-methyl-3H-indol-2-one
CID 14740978

Frequently Asked Questions

What is the IUPAC name of (10aS)-1,2-dimethyl-2,10a-dihydro-1H-pyrrolo[1,2-b]isoquinolin-3-one?
The IUPAC name of (10aS)-1,2-dimethyl-2,10a-dihydro-1H-pyrrolo[1,2-b]isoquinolin-3-one (CID 101152473) is (10aS)-1,2-dimethyl-2,10a-dihydro-1H-pyrrolo[1,2-b]isoquinolin-3-one.
What is the SMILES notation for (10aS)-1,2-dimethyl-2,10a-dihydro-1H-pyrrolo[1,2-b]isoquinolin-3-one?
The canonical SMILES for (10aS)-1,2-dimethyl-2,10a-dihydro-1H-pyrrolo[1,2-b]isoquinolin-3-one is CC1C(=O)N2C=c3ccccc3=C[C@@H]2C1C.
What is the InChIKey of (10aS)-1,2-dimethyl-2,10a-dihydro-1H-pyrrolo[1,2-b]isoquinolin-3-one?
The InChIKey is IVQKHOMPCPUIBI-SRHKJQAYSA-N. The full InChI is InChI=1S/C14H15NO/c1-9-10(2)14(16)15-8-12-6-4-3-5-11(12)7-13(9)15/h3-10,13H,1-2H3/t9?,10?,13-/m1/s1.
What are the key properties of (10aS)-1,2-dimethyl-2,10a-dihydro-1H-pyrrolo[1,2-b]isoquinolin-3-one?
(10aS)-1,2-dimethyl-2,10a-dihydro-1H-pyrrolo[1,2-b]isoquinolin-3-one has a molecular weight of 213.28 g/mol, XLogP of 0.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-1,2-dimethyl-2,10a-dihydro-1H-pyrrolo[1,2-b]isoquinolin-3-one is sourced from PubChem (CID 101152473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).