12-methyl-24-(methylamino)-2,4,5,7,11,14,16-heptazapentacyclo[13.6.2.23,6.05,9.019,23]pentacosa-1(22),3,6,8,15,17,19(23),20,24-nonaen-10-one

C20H20N8O — CID 169191399

IUPAC12-methyl-24-(methylamino)-2,4,5,7,11,14,16-heptazapentacyclo[13.6.2.23,6.05,9.019,23]pentacosa-1(22),3,6,8,15,17,19(23),20,24-nonaen-10-one
SMILESCNc1cc2nn3c(cnc13)C(=O)NC(C)CNc1nccc3ccc(cc13)N2
InChIInChI=1S/C20H20N8O/c1-11-9-23-18-14-7-13(4-3-12(14)5-6-22-18)26-17-8-15(21-2)19-24-10-16(20(29)25-11)28(19)27-17/h3-8,10-11,21H,9H2,1-2H3,(H,22,23)(H,25,29)(H,26,27)
InChIKeyJBOITOCOFSZWOZ-UHFFFAOYSA-N
MW388.44 g/mol
LogP2.61
Rot. Bonds1

About 12-methyl-24-(methylamino)-2,4,5,7,11,14,16-heptazapentacyclo[13.6.2.23,6.05,9.019,23]pentacosa-1(22),3,6,8,15,17,19(23),20,24-nonaen-10-one

12-methyl-24-(methylamino)-2,4,5,7,11,14,16-heptazapentacyclo[13.6.2.23,6.05,9.019,23]pentacosa-1(22),3,6,8,15,17,19(23),20,24-nonaen-10-one (PubChem CID 169191399) has the molecular formula C20H20N8O and a molecular weight of 388.44 g/mol. Its IUPAC name is 12-methyl-24-(methylamino)-2,4,5,7,11,14,16-heptazapentacyclo[13.6.2.23,6.05,9.019,23]pentacosa-1(22),3,6,8,15,17,19(23),20,24-nonaen-10-one.

Molecular Properties

Compound Name12-methyl-24-(methylamino)-2,4,5,7,11,14,16-heptazapentacyclo[13.6.2.23,6.05,9.019,23]pentacosa-1(22),3,6,8,15,17,19(23),20,24-nonaen-10-one
PubChem CID169191399
Molecular FormulaC20H20N8O
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Name12-methyl-24-(methylamino)-2,4,5,7,11,14,16-heptazapentacyclo[13.6.2.23,6.05,9.019,23]pentacosa-1(22),3,6,8,15,17,19(23),20,24-nonaen-10-one
SMILESCNc1cc2nn3c(cnc13)C(=O)NC(C)CNc1nccc3ccc(cc13)N2
InChIInChI=1S/C20H20N8O/c1-11-9-23-18-14-7-13(4-3-12(14)5-6-22-18)26-17-8-15(21-2)19-24-10-16(20(29)25-11)28(19)27-17/h3-8,10-11,21H,9H2,1-2H3,(H,22,23)(H,25,29)(H,26,27)
InChIKeyJBOITOCOFSZWOZ-UHFFFAOYSA-N
XLogP2.61
TPSA108.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Analyze 12-methyl-24-(methylamino)-2,4,5,7,11,14,16-heptazapentacyclo[13.6.2.23,6.05,9.019,23]pentacosa-1(22),3,6,8,15,17,19(23),20,24-nonaen-10-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-methyl-24-(methylamino)-2,4,5,7,11,14,16-heptazapentacyclo[13.6.2.23,6.05,9.019,23]pentacosa-1(22),3,6,8,15,17,19(23),20,24-nonaen-10-one?
The IUPAC name of 12-methyl-24-(methylamino)-2,4,5,7,11,14,16-heptazapentacyclo[13.6.2.23,6.05,9.019,23]pentacosa-1(22),3,6,8,15,17,19(23),20,24-nonaen-10-one (CID 169191399) is 12-methyl-24-(methylamino)-2,4,5,7,11,14,16-heptazapentacyclo[13.6.2.23,6.05,9.019,23]pentacosa-1(22),3,6,8,15,17,19(23),20,24-nonaen-10-one.
What is the SMILES notation for 12-methyl-24-(methylamino)-2,4,5,7,11,14,16-heptazapentacyclo[13.6.2.23,6.05,9.019,23]pentacosa-1(22),3,6,8,15,17,19(23),20,24-nonaen-10-one?
The canonical SMILES for 12-methyl-24-(methylamino)-2,4,5,7,11,14,16-heptazapentacyclo[13.6.2.23,6.05,9.019,23]pentacosa-1(22),3,6,8,15,17,19(23),20,24-nonaen-10-one is CNc1cc2nn3c(cnc13)C(=O)NC(C)CNc1nccc3ccc(cc13)N2.
What is the InChIKey of 12-methyl-24-(methylamino)-2,4,5,7,11,14,16-heptazapentacyclo[13.6.2.23,6.05,9.019,23]pentacosa-1(22),3,6,8,15,17,19(23),20,24-nonaen-10-one?
The InChIKey is JBOITOCOFSZWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O/c1-11-9-23-18-14-7-13(4-3-12(14)5-6-22-18)26-17-8-15(21-2)19-24-10-16(20(29)25-11)28(19)27-17/h3-8,10-11,21H,9H2,1-2H3,(H,22,23)(H,25,29)(H,26,27).
What are the key properties of 12-methyl-24-(methylamino)-2,4,5,7,11,14,16-heptazapentacyclo[13.6.2.23,6.05,9.019,23]pentacosa-1(22),3,6,8,15,17,19(23),20,24-nonaen-10-one?
12-methyl-24-(methylamino)-2,4,5,7,11,14,16-heptazapentacyclo[13.6.2.23,6.05,9.019,23]pentacosa-1(22),3,6,8,15,17,19(23),20,24-nonaen-10-one has a molecular weight of 388.44 g/mol, XLogP of 2.61, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-24-(methylamino)-2,4,5,7,11,14,16-heptazapentacyclo[13.6.2.23,6.05,9.019,23]pentacosa-1(22),3,6,8,15,17,19(23),20,24-nonaen-10-one is sourced from PubChem (CID 169191399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).