12-methyl-N-[3-(methylamino)-2,3-dioxopropyl]-11,14-dioxo-10,13-diazatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-9-carboxamide

C26H30N4O5 — CID 123139360

IUPAC12-methyl-N-[3-(methylamino)-2,3-dioxopropyl]-11,14-dioxo-10,13-diazatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-9-carboxamide
SMILESCNC(=O)C(=O)CNC(=O)C1CCc2cccc(c2)-c2cccc(c2)CCC(=O)NC(C)C(=O)N1
InChIInChI=1S/C26H30N4O5/c1-16-24(33)30-21(25(34)28-15-22(31)26(35)27-2)11-9-17-5-3-7-19(13-17)20-8-4-6-18(14-20)10-12-23(32)29-16/h3-8,13-14,16,21H,9-12,15H2,1-2H3,(H,27,35)(H,28,34)(H,29,32)(H,30,33)
InChIKeyFDMSKZPBBJNQCH-UHFFFAOYSA-N
MW478.55 g/mol
LogP0.65
Rot. Bonds4

About 12-methyl-N-[3-(methylamino)-2,3-dioxopropyl]-11,14-dioxo-10,13-diazatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-9-carboxamide

12-methyl-N-[3-(methylamino)-2,3-dioxopropyl]-11,14-dioxo-10,13-diazatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-9-carboxamide (PubChem CID 123139360) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is 12-methyl-N-[3-(methylamino)-2,3-dioxopropyl]-11,14-dioxo-10,13-diazatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-9-carboxamide.

Molecular Properties

Compound Name12-methyl-N-[3-(methylamino)-2,3-dioxopropyl]-11,14-dioxo-10,13-diazatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-9-carboxamide
PubChem CID123139360
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Name12-methyl-N-[3-(methylamino)-2,3-dioxopropyl]-11,14-dioxo-10,13-diazatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-9-carboxamide
SMILESCNC(=O)C(=O)CNC(=O)C1CCc2cccc(c2)-c2cccc(c2)CCC(=O)NC(C)C(=O)N1
InChIInChI=1S/C26H30N4O5/c1-16-24(33)30-21(25(34)28-15-22(31)26(35)27-2)11-9-17-5-3-7-19(13-17)20-8-4-6-18(14-20)10-12-23(32)29-16/h3-8,13-14,16,21H,9-12,15H2,1-2H3,(H,27,35)(H,28,34)(H,29,32)(H,30,33)
InChIKeyFDMSKZPBBJNQCH-UHFFFAOYSA-N
XLogP0.65
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 12-methyl-N-[3-(methylamino)-2,3-dioxopropyl]-11,14-dioxo-10,13-diazatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-9-carboxamide 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

(12S)-N-[3-(benzylamino)-2,3-dioxopropyl]-12-methyl-11,14-dioxo-4,10,13-triazatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-9-carboxamide
CID 144603511
2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetate
CID 11902929
(3S,6S,13Z)-6-methyl-5,8-dioxo-N-propan-2-yl-4,7-diazabicyclo[13.3.1]nonadeca-1(19),13,15,17-tetraene-3-carboxamide
CID 59876207
(12S,15S)-12-(2-methoxy-2-oxoethyl)-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid
CID 138550129
(2R)-N-[2-(3-methylphenoxy)ethyl]-5-oxopyrrolidine-2-carboxamide
CID 95159054
(2R)-N-[[3-(methylsulfamoyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 34687941
(2S)-N-[2-(methylamino)ethyl]-5-oxopyrrolidine-2-carboxamide
CID 94537622
5-oxo-N-[2-oxo-2-[2-[[2-[(5-oxopyrrolidine-2-carbonyl)amino]acetyl]amino]ethylamino]ethyl]pyrrolidine-2-carboxamide
CID 19751769
5-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-2-carboxamide
CID 112761773
(2R)-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-5-oxopyrrolidine-2-carboxamide
CID 95132102
2-[[2-[[3-[[(14Z)-6-methyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),14,16,18-tetraene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
CID 142093371
2-[[3-[[(9S,12S)-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid
CID 10211474

Frequently Asked Questions

What is the IUPAC name of 12-methyl-N-[3-(methylamino)-2,3-dioxopropyl]-11,14-dioxo-10,13-diazatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-9-carboxamide?
The IUPAC name of 12-methyl-N-[3-(methylamino)-2,3-dioxopropyl]-11,14-dioxo-10,13-diazatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-9-carboxamide (CID 123139360) is 12-methyl-N-[3-(methylamino)-2,3-dioxopropyl]-11,14-dioxo-10,13-diazatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-9-carboxamide.
What is the SMILES notation for 12-methyl-N-[3-(methylamino)-2,3-dioxopropyl]-11,14-dioxo-10,13-diazatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-9-carboxamide?
The canonical SMILES for 12-methyl-N-[3-(methylamino)-2,3-dioxopropyl]-11,14-dioxo-10,13-diazatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-9-carboxamide is CNC(=O)C(=O)CNC(=O)C1CCc2cccc(c2)-c2cccc(c2)CCC(=O)NC(C)C(=O)N1.
What is the InChIKey of 12-methyl-N-[3-(methylamino)-2,3-dioxopropyl]-11,14-dioxo-10,13-diazatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-9-carboxamide?
The InChIKey is FDMSKZPBBJNQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-16-24(33)30-21(25(34)28-15-22(31)26(35)27-2)11-9-17-5-3-7-19(13-17)20-8-4-6-18(14-20)10-12-23(32)29-16/h3-8,13-14,16,21H,9-12,15H2,1-2H3,(H,27,35)(H,28,34)(H,29,32)(H,30,33).
What are the key properties of 12-methyl-N-[3-(methylamino)-2,3-dioxopropyl]-11,14-dioxo-10,13-diazatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-9-carboxamide?
12-methyl-N-[3-(methylamino)-2,3-dioxopropyl]-11,14-dioxo-10,13-diazatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-9-carboxamide has a molecular weight of 478.55 g/mol, XLogP of 0.65, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-N-[3-(methylamino)-2,3-dioxopropyl]-11,14-dioxo-10,13-diazatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-9-carboxamide is sourced from PubChem (CID 123139360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).