(4aR,10bR)-4,10b-dimethyl-8-[(E)-2-quinolin-3-ylethenyl]-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one

C26H26N2O — CID 10022795

IUPAC(4aR,10bR)-4,10b-dimethyl-8-[(E)-2-quinolin-3-ylethenyl]-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
SMILESCN1C(=O)CC[C@]2(C)c3ccc(/C=C/c4cnc5ccccc5c4)cc3CC[C@@H]12
InChIInChI=1S/C26H26N2O/c1-26-14-13-25(29)28(2)24(26)12-10-20-15-18(9-11-22(20)26)7-8-19-16-21-5-3-4-6-23(21)27-17-19/h3-9,11,15-17,24H,10,12-14H2,1-2H3/b8-7+/t24-,26-/m1/s1
InChIKeyWWMGAPRXPIKGFI-PVKGSEOFSA-N
MW382.51 g/mol
LogP5.23
Rot. Bonds2

About (4aR,10bR)-4,10b-dimethyl-8-[(E)-2-quinolin-3-ylethenyl]-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one

(4aR,10bR)-4,10b-dimethyl-8-[(E)-2-quinolin-3-ylethenyl]-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one (PubChem CID 10022795) has the molecular formula C26H26N2O and a molecular weight of 382.51 g/mol. Its IUPAC name is (4aR,10bR)-4,10b-dimethyl-8-[(E)-2-quinolin-3-ylethenyl]-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one.

Molecular Properties

Compound Name(4aR,10bR)-4,10b-dimethyl-8-[(E)-2-quinolin-3-ylethenyl]-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
PubChem CID10022795
Molecular FormulaC26H26N2O
Molecular Weight382.51 g/mol
Exact Mass382.20
IUPAC Name(4aR,10bR)-4,10b-dimethyl-8-[(E)-2-quinolin-3-ylethenyl]-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
SMILESCN1C(=O)CC[C@]2(C)c3ccc(/C=C/c4cnc5ccccc5c4)cc3CC[C@@H]12
InChIInChI=1S/C26H26N2O/c1-26-14-13-25(29)28(2)24(26)12-10-20-15-18(9-11-22(20)26)7-8-19-16-21-5-3-4-6-23(21)27-17-19/h3-9,11,15-17,24H,10,12-14H2,1-2H3/b8-7+/t24-,26-/m1/s1
InChIKeyWWMGAPRXPIKGFI-PVKGSEOFSA-N
XLogP5.23
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aR,10bR)-4,10b-dimethyl-8-[(E)-2-quinolin-3-ylethenyl]-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-4,10b-dimethyl-8-[(E)-2-quinolin-3-ylethenyl]-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The IUPAC name of (4aR,10bR)-4,10b-dimethyl-8-[(E)-2-quinolin-3-ylethenyl]-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one (CID 10022795) is (4aR,10bR)-4,10b-dimethyl-8-[(E)-2-quinolin-3-ylethenyl]-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one.
What is the SMILES notation for (4aR,10bR)-4,10b-dimethyl-8-[(E)-2-quinolin-3-ylethenyl]-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The canonical SMILES for (4aR,10bR)-4,10b-dimethyl-8-[(E)-2-quinolin-3-ylethenyl]-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one is CN1C(=O)CC[C@]2(C)c3ccc(/C=C/c4cnc5ccccc5c4)cc3CC[C@@H]12.
What is the InChIKey of (4aR,10bR)-4,10b-dimethyl-8-[(E)-2-quinolin-3-ylethenyl]-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The InChIKey is WWMGAPRXPIKGFI-PVKGSEOFSA-N. The full InChI is InChI=1S/C26H26N2O/c1-26-14-13-25(29)28(2)24(26)12-10-20-15-18(9-11-22(20)26)7-8-19-16-21-5-3-4-6-23(21)27-17-19/h3-9,11,15-17,24H,10,12-14H2,1-2H3/b8-7+/t24-,26-/m1/s1.
What are the key properties of (4aR,10bR)-4,10b-dimethyl-8-[(E)-2-quinolin-3-ylethenyl]-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
(4aR,10bR)-4,10b-dimethyl-8-[(E)-2-quinolin-3-ylethenyl]-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one has a molecular weight of 382.51 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-4,10b-dimethyl-8-[(E)-2-quinolin-3-ylethenyl]-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one is sourced from PubChem (CID 10022795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).