(1Z)-1-ethylidene-9,10-dimethoxy-4-(4-methoxyphenyl)-4,6,7,11b-tetrahydro-3H-benzo[a]quinolizin-2-one

C24H27NO4 — CID 15306564

IUPAC(1Z)-1-ethylidene-9,10-dimethoxy-4-(4-methoxyphenyl)-4,6,7,11b-tetrahydro-3H-benzo[a]quinolizin-2-one
SMILESC/C=C1\C(=O)CC(c2ccc(OC)cc2)N2CCc3cc(OC)c(OC)cc3C12
InChIInChI=1S/C24H27NO4/c1-5-18-21(26)14-20(15-6-8-17(27-2)9-7-15)25-11-10-16-12-22(28-3)23(29-4)13-19(16)24(18)25/h5-9,12-13,20,24H,10-11,14H2,1-4H3/b18-5+
InChIKeyMLVQQINHRFKIQG-BLLMUTORSA-N
MW393.48 g/mol
LogP4.27
Rot. Bonds4

About (1Z)-1-ethylidene-9,10-dimethoxy-4-(4-methoxyphenyl)-4,6,7,11b-tetrahydro-3H-benzo[a]quinolizin-2-one

(1Z)-1-ethylidene-9,10-dimethoxy-4-(4-methoxyphenyl)-4,6,7,11b-tetrahydro-3H-benzo[a]quinolizin-2-one (PubChem CID 15306564) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is (1Z)-1-ethylidene-9,10-dimethoxy-4-(4-methoxyphenyl)-4,6,7,11b-tetrahydro-3H-benzo[a]quinolizin-2-one.

Molecular Properties

Compound Name(1Z)-1-ethylidene-9,10-dimethoxy-4-(4-methoxyphenyl)-4,6,7,11b-tetrahydro-3H-benzo[a]quinolizin-2-one
PubChem CID15306564
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name(1Z)-1-ethylidene-9,10-dimethoxy-4-(4-methoxyphenyl)-4,6,7,11b-tetrahydro-3H-benzo[a]quinolizin-2-one
SMILESC/C=C1\C(=O)CC(c2ccc(OC)cc2)N2CCc3cc(OC)c(OC)cc3C12
InChIInChI=1S/C24H27NO4/c1-5-18-21(26)14-20(15-6-8-17(27-2)9-7-15)25-11-10-16-12-22(28-3)23(29-4)13-19(16)24(18)25/h5-9,12-13,20,24H,10-11,14H2,1-4H3/b18-5+
InChIKeyMLVQQINHRFKIQG-BLLMUTORSA-N
XLogP4.27
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione
CID 124719266
2-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 4711763
(3R)-3-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione
CID 1378154
[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methoxyphenyl)methanone
CID 4750194
7,8-dimethoxy-5-(4-methoxyphenyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 132517866
(3R)-3-[(1R)-1-(4-hydroxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione
CID 6555788
(3S)-3-[(1S)-1-(4-hydroxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione
CID 1378530
(3R)-3-[(1R)-1-(4-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylpyrrolidine-2,5-dione
CID 6555771
(8S,13aS)-3,10-dimethoxy-8-phenyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-ol
CID 118001163
6,7-dimethoxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 101411510
1-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
CID 46095278
4-[6,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-N,N-dimethylaniline
CID 162403120

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-ethylidene-9,10-dimethoxy-4-(4-methoxyphenyl)-4,6,7,11b-tetrahydro-3H-benzo[a]quinolizin-2-one?
The IUPAC name of (1Z)-1-ethylidene-9,10-dimethoxy-4-(4-methoxyphenyl)-4,6,7,11b-tetrahydro-3H-benzo[a]quinolizin-2-one (CID 15306564) is (1Z)-1-ethylidene-9,10-dimethoxy-4-(4-methoxyphenyl)-4,6,7,11b-tetrahydro-3H-benzo[a]quinolizin-2-one.
What is the SMILES notation for (1Z)-1-ethylidene-9,10-dimethoxy-4-(4-methoxyphenyl)-4,6,7,11b-tetrahydro-3H-benzo[a]quinolizin-2-one?
The canonical SMILES for (1Z)-1-ethylidene-9,10-dimethoxy-4-(4-methoxyphenyl)-4,6,7,11b-tetrahydro-3H-benzo[a]quinolizin-2-one is C/C=C1\C(=O)CC(c2ccc(OC)cc2)N2CCc3cc(OC)c(OC)cc3C12.
What is the InChIKey of (1Z)-1-ethylidene-9,10-dimethoxy-4-(4-methoxyphenyl)-4,6,7,11b-tetrahydro-3H-benzo[a]quinolizin-2-one?
The InChIKey is MLVQQINHRFKIQG-BLLMUTORSA-N. The full InChI is InChI=1S/C24H27NO4/c1-5-18-21(26)14-20(15-6-8-17(27-2)9-7-15)25-11-10-16-12-22(28-3)23(29-4)13-19(16)24(18)25/h5-9,12-13,20,24H,10-11,14H2,1-4H3/b18-5+.
What are the key properties of (1Z)-1-ethylidene-9,10-dimethoxy-4-(4-methoxyphenyl)-4,6,7,11b-tetrahydro-3H-benzo[a]quinolizin-2-one?
(1Z)-1-ethylidene-9,10-dimethoxy-4-(4-methoxyphenyl)-4,6,7,11b-tetrahydro-3H-benzo[a]quinolizin-2-one has a molecular weight of 393.48 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-ethylidene-9,10-dimethoxy-4-(4-methoxyphenyl)-4,6,7,11b-tetrahydro-3H-benzo[a]quinolizin-2-one is sourced from PubChem (CID 15306564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).