4-methanimidoyl-11-methyl-5,18-bis(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one

C20H24N8O2 — CID 169191217

IUPAC4-methanimidoyl-11-methyl-5,18-bis(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one
SMILES[H]/N=C/c1c(NC)cc2cc1Nc1cc(NC)c3ncc(n3n1)C(=O)NC(C)COC2
InChIInChI=1S/C20H24N8O2/c1-11-9-30-10-12-4-14(22-2)13(7-21)15(5-12)26-18-6-16(23-3)19-24-8-17(20(29)25-11)28(19)27-18/h4-8,11,21-23H,9-10H2,1-3H3,(H,25,29)(H,26,27)/b21-7+
InChIKeyRKNZEUSROYGMBI-QPSGOUHRSA-N
MW408.47 g/mol
LogP2.20
Rot. Bonds3

About 4-methanimidoyl-11-methyl-5,18-bis(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one

4-methanimidoyl-11-methyl-5,18-bis(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one (PubChem CID 169191217) has the molecular formula C20H24N8O2 and a molecular weight of 408.47 g/mol. Its IUPAC name is 4-methanimidoyl-11-methyl-5,18-bis(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one.

Molecular Properties

Compound Name4-methanimidoyl-11-methyl-5,18-bis(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one
PubChem CID169191217
Molecular FormulaC20H24N8O2
Molecular Weight408.47 g/mol
Exact Mass408.20
IUPAC Name4-methanimidoyl-11-methyl-5,18-bis(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one
SMILES[H]/N=C/c1c(NC)cc2cc1Nc1cc(NC)c3ncc(n3n1)C(=O)NC(C)COC2
InChIInChI=1S/C20H24N8O2/c1-11-9-30-10-12-4-14(22-2)13(7-21)15(5-12)26-18-6-16(23-3)19-24-8-17(20(29)25-11)28(19)27-18/h4-8,11,21-23H,9-10H2,1-3H3,(H,25,29)(H,26,27)/b21-7+
InChIKeyRKNZEUSROYGMBI-QPSGOUHRSA-N
XLogP2.20
TPSA128.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 52.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-methanimidoyl-11-methyl-5,18-bis(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-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 4-methanimidoyl-11-methyl-5,18-bis(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one?
The IUPAC name of 4-methanimidoyl-11-methyl-5,18-bis(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one (CID 169191217) is 4-methanimidoyl-11-methyl-5,18-bis(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one.
What is the SMILES notation for 4-methanimidoyl-11-methyl-5,18-bis(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one?
The canonical SMILES for 4-methanimidoyl-11-methyl-5,18-bis(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one is [H]/N=C/c1c(NC)cc2cc1Nc1cc(NC)c3ncc(n3n1)C(=O)NC(C)COC2.
What is the InChIKey of 4-methanimidoyl-11-methyl-5,18-bis(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one?
The InChIKey is RKNZEUSROYGMBI-QPSGOUHRSA-N. The full InChI is InChI=1S/C20H24N8O2/c1-11-9-30-10-12-4-14(22-2)13(7-21)15(5-12)26-18-6-16(23-3)19-24-8-17(20(29)25-11)28(19)27-18/h4-8,11,21-23H,9-10H2,1-3H3,(H,25,29)(H,26,27)/b21-7+.
What are the key properties of 4-methanimidoyl-11-methyl-5,18-bis(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one?
4-methanimidoyl-11-methyl-5,18-bis(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one has a molecular weight of 408.47 g/mol, XLogP of 2.20, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methanimidoyl-11-methyl-5,18-bis(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one is sourced from PubChem (CID 169191217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).