7-ethoxy-10,12,12-trimethyl-2-(4-phenylmethoxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-4-one

C29H30N2O3 — CID 171038383

IUPAC7-ethoxy-10,12,12-trimethyl-2-(4-phenylmethoxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-4-one
SMILESCCOc1cc2c3c(c1)C(C)=CC(C)(C)N3C(c1ccc(OCc3ccccc3)cc1)NC2=O
InChIInChI=1S/C29H30N2O3/c1-5-33-23-15-24-19(2)17-29(3,4)31-26(24)25(16-23)28(32)30-27(31)21-11-13-22(14-12-21)34-18-20-9-7-6-8-10-20/h6-17,27H,5,18H2,1-4H3,(H,30,32)
InChIKeyKYGMVFXHRUHQJE-UHFFFAOYSA-N
MW454.57 g/mol
LogP6.11
Rot. Bonds6

About 7-ethoxy-10,12,12-trimethyl-2-(4-phenylmethoxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-4-one

7-ethoxy-10,12,12-trimethyl-2-(4-phenylmethoxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-4-one (PubChem CID 171038383) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is 7-ethoxy-10,12,12-trimethyl-2-(4-phenylmethoxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-4-one.

Molecular Properties

Compound Name7-ethoxy-10,12,12-trimethyl-2-(4-phenylmethoxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-4-one
PubChem CID171038383
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Name7-ethoxy-10,12,12-trimethyl-2-(4-phenylmethoxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-4-one
SMILESCCOc1cc2c3c(c1)C(C)=CC(C)(C)N3C(c1ccc(OCc3ccccc3)cc1)NC2=O
InChIInChI=1S/C29H30N2O3/c1-5-33-23-15-24-19(2)17-29(3,4)31-26(24)25(16-23)28(32)30-27(31)21-11-13-22(14-12-21)34-18-20-9-7-6-8-10-20/h6-17,27H,5,18H2,1-4H3,(H,30,32)
InChIKeyKYGMVFXHRUHQJE-UHFFFAOYSA-N
XLogP6.11
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 7-ethoxy-10,12,12-trimethyl-2-(4-phenylmethoxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-4-one with MolForge

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

Launch Full Analysis

Related Compounds

ethene;1-ethoxy-4-phenylmethoxybenzene
CID 174705965
3-butyl-2-(4-phenylmethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54780065
6-ethoxy-9,11,11-trimethyl-3-phenacylidene-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one
CID 171152239
2,6-dimethyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 151797160
(2R)-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one
CID 2470269
2,4-diethoxy-1-(4-phenylmethoxyphenyl)benzene
CID 54039072
2,2,6,6-tetramethyl-4-(4-phenylmethoxyphenyl)piperidine
CID 21421702
5-(4-ethoxyphenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3893875
(2S)-2-(3-ethoxy-4-phenylmethoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one
CID 28773010
(2S)-2-(4-phenylmethoxyphenyl)azetidine;hydrochloride
CID 171196929
(2R,3R)-2-(3,5-dimethoxyphenyl)-4,6-dimethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydroinden-1-one
CID 127031316
3-(4-ethoxyphenyl)-2-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 2853469

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-10,12,12-trimethyl-2-(4-phenylmethoxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-4-one?
The IUPAC name of 7-ethoxy-10,12,12-trimethyl-2-(4-phenylmethoxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-4-one (CID 171038383) is 7-ethoxy-10,12,12-trimethyl-2-(4-phenylmethoxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-4-one.
What is the SMILES notation for 7-ethoxy-10,12,12-trimethyl-2-(4-phenylmethoxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-4-one?
The canonical SMILES for 7-ethoxy-10,12,12-trimethyl-2-(4-phenylmethoxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-4-one is CCOc1cc2c3c(c1)C(C)=CC(C)(C)N3C(c1ccc(OCc3ccccc3)cc1)NC2=O.
What is the InChIKey of 7-ethoxy-10,12,12-trimethyl-2-(4-phenylmethoxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-4-one?
The InChIKey is KYGMVFXHRUHQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-5-33-23-15-24-19(2)17-29(3,4)31-26(24)25(16-23)28(32)30-27(31)21-11-13-22(14-12-21)34-18-20-9-7-6-8-10-20/h6-17,27H,5,18H2,1-4H3,(H,30,32).
What are the key properties of 7-ethoxy-10,12,12-trimethyl-2-(4-phenylmethoxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-4-one?
7-ethoxy-10,12,12-trimethyl-2-(4-phenylmethoxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-4-one has a molecular weight of 454.57 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-10,12,12-trimethyl-2-(4-phenylmethoxyphenyl)-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-4-one is sourced from PubChem (CID 171038383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).