3-(2,4-dimethoxyphenyl)-1-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one

C21H24N2O3 — CID 163084510

IUPAC3-(2,4-dimethoxyphenyl)-1-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)n2nc(C)c3c2C[C@H]2[C@H]3C2(C)C)c(OC)c1
InChIInChI=1S/C21H24N2O3/c1-12-19-16(11-15-20(19)21(15,2)3)23(22-12)18(24)9-7-13-6-8-14(25-4)10-17(13)26-5/h6-10,15,20H,11H2,1-5H3/t15-,20+/m0/s1
InChIKeyHDECDSQRXVXTEG-MGPUTAFESA-N
MW352.43 g/mol
LogP3.86
Rot. Bonds4

About 3-(2,4-dimethoxyphenyl)-1-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one

3-(2,4-dimethoxyphenyl)-1-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one (PubChem CID 163084510) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-1-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-1-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one
PubChem CID163084510
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name3-(2,4-dimethoxyphenyl)-1-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)n2nc(C)c3c2C[C@H]2[C@H]3C2(C)C)c(OC)c1
InChIInChI=1S/C21H24N2O3/c1-12-19-16(11-15-20(19)21(15,2)3)23(22-12)18(24)9-7-13-6-8-14(25-4)10-17(13)26-5/h6-10,15,20H,11H2,1-5H3/t15-,20+/m0/s1
InChIKeyHDECDSQRXVXTEG-MGPUTAFESA-N
XLogP3.86
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2,4-dimethoxyphenyl)-1-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one with MolForge

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Related Compounds

(E)-3-(2,4-dimethoxyphenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one
CID 11874462
3-phenyl-1-(3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)prop-2-en-1-one
CID 2856161
[4-[(2R,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbonyl]phenyl]-[(2R,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone
CID 98135741
1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone
CID 928587
(E)-3-(4-hydroxy-2-methoxyphenyl)-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]prop-2-en-1-one
CID 59593512
1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 102603138
[(1S)-2,2-dichloro-1-methylcyclopropyl]-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone
CID 125370734
methyl 1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 108754985
(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552465
(E)-1-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 10614151
(E)-4-(2,4-dimethoxyphenyl)-2-oxobut-3-enoic acid
CID 82159207
(E)-3-(2,4-dimethoxyphenyl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-en-1-one
CID 51152883

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-1-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-1-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one (CID 163084510) is 3-(2,4-dimethoxyphenyl)-1-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-1-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-1-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one is COc1ccc(C=CC(=O)n2nc(C)c3c2C[C@H]2[C@H]3C2(C)C)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-1-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one?
The InChIKey is HDECDSQRXVXTEG-MGPUTAFESA-N. The full InChI is InChI=1S/C21H24N2O3/c1-12-19-16(11-15-20(19)21(15,2)3)23(22-12)18(24)9-7-13-6-8-14(25-4)10-17(13)26-5/h6-10,15,20H,11H2,1-5H3/t15-,20+/m0/s1.
What are the key properties of 3-(2,4-dimethoxyphenyl)-1-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one?
3-(2,4-dimethoxyphenyl)-1-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one has a molecular weight of 352.43 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-1-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one is sourced from PubChem (CID 163084510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).