5-[2-[(dimethylamino)methyl]phenyl]-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C25H33N3O2 — CID 73133970

IUPAC5-[2-[(dimethylamino)methyl]phenyl]-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCN(C)Cc1ccccc1-c1ccc2n(c1=O)CC1CC2CN(C2CCOCC2)C1
InChIInChI=1S/C25H33N3O2/c1-26(2)16-19-5-3-4-6-22(19)23-7-8-24-20-13-18(15-28(24)25(23)29)14-27(17-20)21-9-11-30-12-10-21/h3-8,18,20-21H,9-17H2,1-2H3
InChIKeyHSLPQBQPBPXRFS-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.17
Rot. Bonds4

About 5-[2-[(dimethylamino)methyl]phenyl]-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

5-[2-[(dimethylamino)methyl]phenyl]-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 73133970) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 5-[2-[(dimethylamino)methyl]phenyl]-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name5-[2-[(dimethylamino)methyl]phenyl]-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID73133970
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name5-[2-[(dimethylamino)methyl]phenyl]-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCN(C)Cc1ccccc1-c1ccc2n(c1=O)CC1CC2CN(C2CCOCC2)C1
InChIInChI=1S/C25H33N3O2/c1-26(2)16-19-5-3-4-6-22(19)23-7-8-24-20-13-18(15-28(24)25(23)29)14-27(17-20)21-9-11-30-12-10-21/h3-8,18,20-21H,9-17H2,1-2H3
InChIKeyHSLPQBQPBPXRFS-UHFFFAOYSA-N
XLogP3.17
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,9S)-5-[(dimethylamino)methyl]-11-(1,4-dioxaspiro[4.5]decan-8-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172673553
(1R,9R)-11-(cyclohexanecarbonyl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162882680
(1R,9R)-11-(oxan-4-yl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163098876
5-(1-benzothiophen-2-yl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73138869
(1R,9S)-11-(oxan-4-yl)-5-pyrimidin-5-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 11885357
(1R,9S)-5-[2-[(dimethylamino)methyl]phenyl]-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 11885351
(1R,9R)-5-[2-[(dimethylamino)methyl]phenyl]-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162796430
(1R,9S)-5-[2-[(dimethylamino)methyl]phenyl]-11-(4-fluorophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162796348
(1R,9R)-11-(1-benzofuran-2-ylmethyl)-5-[2-[(dimethylamino)methyl]phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162939567
1-(2-methoxyphenyl)-3-[(1R,9S)-11-(oxan-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea
CID 11886479
(1R,9R)-11-(1-acetylpiperidin-4-yl)-5-(furan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163169343
(1R,9S)-11-(2,3-dihydro-1H-inden-2-yl)-5-(morpholin-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172667680

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(dimethylamino)methyl]phenyl]-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 5-[2-[(dimethylamino)methyl]phenyl]-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 73133970) is 5-[2-[(dimethylamino)methyl]phenyl]-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 5-[2-[(dimethylamino)methyl]phenyl]-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 5-[2-[(dimethylamino)methyl]phenyl]-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CN(C)Cc1ccccc1-c1ccc2n(c1=O)CC1CC2CN(C2CCOCC2)C1.
What is the InChIKey of 5-[2-[(dimethylamino)methyl]phenyl]-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is HSLPQBQPBPXRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-26(2)16-19-5-3-4-6-22(19)23-7-8-24-20-13-18(15-28(24)25(23)29)14-27(17-20)21-9-11-30-12-10-21/h3-8,18,20-21H,9-17H2,1-2H3.
What are the key properties of 5-[2-[(dimethylamino)methyl]phenyl]-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
5-[2-[(dimethylamino)methyl]phenyl]-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 407.56 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(dimethylamino)methyl]phenyl]-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 73133970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).