1-[(3aR,9bS)-2-acetyl-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-5-yl]-2-methylpropan-1-one

C17H22N2O2 — CID 125221779

IUPAC1-[(3aR,9bS)-2-acetyl-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-5-yl]-2-methylpropan-1-one
SMILESCC(=O)N1C[C@@H]2CN(C(=O)C(C)C)c3ccccc3[C@H]2C1
InChIInChI=1S/C17H22N2O2/c1-11(2)17(21)19-9-13-8-18(12(3)20)10-15(13)14-6-4-5-7-16(14)19/h4-7,11,13,15H,8-10H2,1-3H3/t13-,15+/m1/s1
InChIKeyOPEHNDISRDVWKY-HIFRSBDPSA-N
MW286.38 g/mol
LogP2.25
Rot. Bonds1

About 1-[(3aR,9bS)-2-acetyl-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-5-yl]-2-methylpropan-1-one

1-[(3aR,9bS)-2-acetyl-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-5-yl]-2-methylpropan-1-one (PubChem CID 125221779) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-[(3aR,9bS)-2-acetyl-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-5-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3aR,9bS)-2-acetyl-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-5-yl]-2-methylpropan-1-one
PubChem CID125221779
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name1-[(3aR,9bS)-2-acetyl-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-5-yl]-2-methylpropan-1-one
SMILESCC(=O)N1C[C@@H]2CN(C(=O)C(C)C)c3ccccc3[C@H]2C1
InChIInChI=1S/C17H22N2O2/c1-11(2)17(21)19-9-13-8-18(12(3)20)10-15(13)14-6-4-5-7-16(14)19/h4-7,11,13,15H,8-10H2,1-3H3/t13-,15+/m1/s1
InChIKeyOPEHNDISRDVWKY-HIFRSBDPSA-N
XLogP2.25
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,9bS)-2-acetyl-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-5-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3aR,9bS)-2-acetyl-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-5-yl]-2-methylpropan-1-one (CID 125221779) is 1-[(3aR,9bS)-2-acetyl-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-5-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3aR,9bS)-2-acetyl-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-5-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3aR,9bS)-2-acetyl-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-5-yl]-2-methylpropan-1-one is CC(=O)N1C[C@@H]2CN(C(=O)C(C)C)c3ccccc3[C@H]2C1.
What is the InChIKey of 1-[(3aR,9bS)-2-acetyl-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-5-yl]-2-methylpropan-1-one?
The InChIKey is OPEHNDISRDVWKY-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-11(2)17(21)19-9-13-8-18(12(3)20)10-15(13)14-6-4-5-7-16(14)19/h4-7,11,13,15H,8-10H2,1-3H3/t13-,15+/m1/s1.
What are the key properties of 1-[(3aR,9bS)-2-acetyl-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-5-yl]-2-methylpropan-1-one?
1-[(3aR,9bS)-2-acetyl-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-5-yl]-2-methylpropan-1-one has a molecular weight of 286.38 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,9bS)-2-acetyl-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-5-yl]-2-methylpropan-1-one is sourced from PubChem (CID 125221779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).