(3aS,4aS,8aR)-3a-hydroxy-6-methyl-1-phenyl-2,3,4a,8a-tetrahydropyrrolo[2,3-b]quinolin-4-one

C18H18N2O2 — CID 94063136

IUPAC(3aS,4aS,8aR)-3a-hydroxy-6-methyl-1-phenyl-2,3,4a,8a-tetrahydropyrrolo[2,3-b]quinolin-4-one
SMILESCC1=C[C@@H]2C(=O)[C@]3(O)CCN(c4ccccc4)C3=N[C@@H]2C=C1
InChIInChI=1S/C18H18N2O2/c1-12-7-8-15-14(11-12)16(21)18(22)9-10-20(17(18)19-15)13-5-3-2-4-6-13/h2-8,11,14-15,22H,9-10H2,1H3/t14-,15+,18+/m0/s1
InChIKeyDKTFJMWQMKJYKP-HDMKZQKVSA-N
MW294.35 g/mol
LogP2.11
Rot. Bonds1

About (3aS,4aS,8aR)-3a-hydroxy-6-methyl-1-phenyl-2,3,4a,8a-tetrahydropyrrolo[2,3-b]quinolin-4-one

(3aS,4aS,8aR)-3a-hydroxy-6-methyl-1-phenyl-2,3,4a,8a-tetrahydropyrrolo[2,3-b]quinolin-4-one (PubChem CID 94063136) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is (3aS,4aS,8aR)-3a-hydroxy-6-methyl-1-phenyl-2,3,4a,8a-tetrahydropyrrolo[2,3-b]quinolin-4-one.

Molecular Properties

Compound Name(3aS,4aS,8aR)-3a-hydroxy-6-methyl-1-phenyl-2,3,4a,8a-tetrahydropyrrolo[2,3-b]quinolin-4-one
PubChem CID94063136
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name(3aS,4aS,8aR)-3a-hydroxy-6-methyl-1-phenyl-2,3,4a,8a-tetrahydropyrrolo[2,3-b]quinolin-4-one
SMILESCC1=C[C@@H]2C(=O)[C@]3(O)CCN(c4ccccc4)C3=N[C@@H]2C=C1
InChIInChI=1S/C18H18N2O2/c1-12-7-8-15-14(11-12)16(21)18(22)9-10-20(17(18)19-15)13-5-3-2-4-6-13/h2-8,11,14-15,22H,9-10H2,1H3/t14-,15+,18+/m0/s1
InChIKeyDKTFJMWQMKJYKP-HDMKZQKVSA-N
XLogP2.11
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,4aS,8aR)-3a-hydroxy-6-methyl-1-phenyl-2,3,4a,8a-tetrahydropyrrolo[2,3-b]quinolin-4-one?
The IUPAC name of (3aS,4aS,8aR)-3a-hydroxy-6-methyl-1-phenyl-2,3,4a,8a-tetrahydropyrrolo[2,3-b]quinolin-4-one (CID 94063136) is (3aS,4aS,8aR)-3a-hydroxy-6-methyl-1-phenyl-2,3,4a,8a-tetrahydropyrrolo[2,3-b]quinolin-4-one.
What is the SMILES notation for (3aS,4aS,8aR)-3a-hydroxy-6-methyl-1-phenyl-2,3,4a,8a-tetrahydropyrrolo[2,3-b]quinolin-4-one?
The canonical SMILES for (3aS,4aS,8aR)-3a-hydroxy-6-methyl-1-phenyl-2,3,4a,8a-tetrahydropyrrolo[2,3-b]quinolin-4-one is CC1=C[C@@H]2C(=O)[C@]3(O)CCN(c4ccccc4)C3=N[C@@H]2C=C1.
What is the InChIKey of (3aS,4aS,8aR)-3a-hydroxy-6-methyl-1-phenyl-2,3,4a,8a-tetrahydropyrrolo[2,3-b]quinolin-4-one?
The InChIKey is DKTFJMWQMKJYKP-HDMKZQKVSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-12-7-8-15-14(11-12)16(21)18(22)9-10-20(17(18)19-15)13-5-3-2-4-6-13/h2-8,11,14-15,22H,9-10H2,1H3/t14-,15+,18+/m0/s1.
What are the key properties of (3aS,4aS,8aR)-3a-hydroxy-6-methyl-1-phenyl-2,3,4a,8a-tetrahydropyrrolo[2,3-b]quinolin-4-one?
(3aS,4aS,8aR)-3a-hydroxy-6-methyl-1-phenyl-2,3,4a,8a-tetrahydropyrrolo[2,3-b]quinolin-4-one has a molecular weight of 294.35 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4aS,8aR)-3a-hydroxy-6-methyl-1-phenyl-2,3,4a,8a-tetrahydropyrrolo[2,3-b]quinolin-4-one is sourced from PubChem (CID 94063136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).