4-(dimethylamino)-N-[2-(4-methoxyphenyl)-4-oxo-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]benzamide

C27H28N4O3 — CID 58585651

IUPAC4-(dimethylamino)-N-[2-(4-methoxyphenyl)-4-oxo-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]benzamide
SMILESCOc1ccc(C2NC(=O)c3cccc4c3N2CCC4NC(=O)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C27H28N4O3/c1-30(2)19-11-7-18(8-12-19)26(32)28-23-15-16-31-24-21(23)5-4-6-22(24)27(33)29-25(31)17-9-13-20(34-3)14-10-17/h4-14,23,25H,15-16H2,1-3H3,(H,28,32)(H,29,33)
InChIKeyRTPRDBQJOXVRRI-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.88
Rot. Bonds5

About 4-(dimethylamino)-N-[2-(4-methoxyphenyl)-4-oxo-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]benzamide

4-(dimethylamino)-N-[2-(4-methoxyphenyl)-4-oxo-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]benzamide (PubChem CID 58585651) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[2-(4-methoxyphenyl)-4-oxo-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]benzamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[2-(4-methoxyphenyl)-4-oxo-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]benzamide
PubChem CID58585651
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name4-(dimethylamino)-N-[2-(4-methoxyphenyl)-4-oxo-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]benzamide
SMILESCOc1ccc(C2NC(=O)c3cccc4c3N2CCC4NC(=O)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C27H28N4O3/c1-30(2)19-11-7-18(8-12-19)26(32)28-23-15-16-31-24-21(23)5-4-6-22(24)27(33)29-25(31)17-9-13-20(34-3)14-10-17/h4-14,23,25H,15-16H2,1-3H3,(H,28,32)(H,29,33)
InChIKeyRTPRDBQJOXVRRI-UHFFFAOYSA-N
XLogP3.88
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(dimethylamino)-N-[2-(4-methoxyphenyl)-4-oxo-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[2-(4-methoxyphenyl)-4-oxo-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]benzamide?
The IUPAC name of 4-(dimethylamino)-N-[2-(4-methoxyphenyl)-4-oxo-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]benzamide (CID 58585651) is 4-(dimethylamino)-N-[2-(4-methoxyphenyl)-4-oxo-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]benzamide.
What is the SMILES notation for 4-(dimethylamino)-N-[2-(4-methoxyphenyl)-4-oxo-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]benzamide?
The canonical SMILES for 4-(dimethylamino)-N-[2-(4-methoxyphenyl)-4-oxo-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]benzamide is COc1ccc(C2NC(=O)c3cccc4c3N2CCC4NC(=O)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 4-(dimethylamino)-N-[2-(4-methoxyphenyl)-4-oxo-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]benzamide?
The InChIKey is RTPRDBQJOXVRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-30(2)19-11-7-18(8-12-19)26(32)28-23-15-16-31-24-21(23)5-4-6-22(24)27(33)29-25(31)17-9-13-20(34-3)14-10-17/h4-14,23,25H,15-16H2,1-3H3,(H,28,32)(H,29,33).
What are the key properties of 4-(dimethylamino)-N-[2-(4-methoxyphenyl)-4-oxo-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]benzamide?
4-(dimethylamino)-N-[2-(4-methoxyphenyl)-4-oxo-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]benzamide has a molecular weight of 456.55 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[2-(4-methoxyphenyl)-4-oxo-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]benzamide is sourced from PubChem (CID 58585651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).