methyl N-(14-amino-10-methyl-9,11-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl)carbamate

C20H22N4O4 — CID 123702562

About methyl N-(14-amino-10-methyl-9,11-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl)carbamate

methyl N-(14-amino-10-methyl-9,11-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl)carbamate (PubChem CID 123702562) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is methyl N-(14-amino-10-methyl-9,11-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl)carbamate.

Molecular Properties

• Compound Name: methyl N-(14-amino-10-methyl-9,11-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl)carbamate
• PubChem CID: 123702562
• Molecular Formula: C20H22N4O4
• Molecular Weight: 382.42 g/mol
• Exact Mass: 382.16
• IUPAC Name: methyl N-(14-amino-10-methyl-9,11-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl)carbamate
• SMILES: COC(=O)Nc1ccc2c(c1)NC(=O)C(C)C(=O)CCC(N)c1cc-2ccn1
• InChI: InChI=1S/C20H22N4O4/c1-11-18(25)6-5-15(21)17-9-12(7-8-22-17)14-4-3-13(23-20(27)28-2)10-16(14)24-19(11)26/h3-4,7-11,15H,5-6,21H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: WGCYDOBMCIWZJE-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 123.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.42
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-(14-amino-10-methyl-9,11-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl)carbamate?

The IUPAC name of methyl N-(14-amino-10-methyl-9,11-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl)carbamate (CID 123702562) is methyl N-(14-amino-10-methyl-9,11-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl)carbamate.

What is the SMILES notation for methyl N-(14-amino-10-methyl-9,11-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl)carbamate?

The canonical SMILES for methyl N-(14-amino-10-methyl-9,11-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl)carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)C(C)C(=O)CCC(N)c1cc-2ccn1.

What is the InChIKey of methyl N-(14-amino-10-methyl-9,11-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl)carbamate?

The InChIKey is WGCYDOBMCIWZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-11-18(25)6-5-15(21)17-9-12(7-8-22-17)14-4-3-13(23-20(27)28-2)10-16(14)24-19(11)26/h3-4,7-11,15H,5-6,21H2,1-2H3,(H,23,27)(H,24,26).

What are the key properties of methyl N-(14-amino-10-methyl-9,11-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl)carbamate?

methyl N-(14-amino-10-methyl-9,11-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl)carbamate has a molecular weight of 382.42 g/mol, XLogP of 2.86, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-(14-amino-10-methyl-9,11-dioxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl)carbamate is sourced from PubChem (CID 123702562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).