6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

C21H23N5O3 — CID 3151309

IUPAC6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
SMILES[H]/N=c1\c(C(=O)NCC=C)cc2c(=O)n3cccc(C)c3nc2n1CC1CCCO1
InChIInChI=1S/C21H23N5O3/c1-3-8-23-20(27)15-11-16-19(26(17(15)22)12-14-7-5-10-29-14)24-18-13(2)6-4-9-25(18)21(16)28/h3-4,6,9,11,14,22H,1,5,7-8,10,12H2,2H3,(H,23,27)/b22-17+
InChIKeyRBRXSOQZFBBJOM-OQKWZONESA-N
MW393.45 g/mol
LogP1.53
Rot. Bonds5

About 6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 3151309) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound Name6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID3151309
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
SMILES[H]/N=c1\c(C(=O)NCC=C)cc2c(=O)n3cccc(C)c3nc2n1CC1CCCO1
InChIInChI=1S/C21H23N5O3/c1-3-8-23-20(27)15-11-16-19(26(17(15)22)12-14-7-5-10-29-14)24-18-13(2)6-4-9-25(18)21(16)28/h3-4,6,9,11,14,22H,1,5,7-8,10,12H2,2H3,(H,23,27)/b22-17+
InChIKeyRBRXSOQZFBBJOM-OQKWZONESA-N
XLogP1.53
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide 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 6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The IUPAC name of 6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 3151309) is 6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.
What is the SMILES notation for 6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The canonical SMILES for 6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is [H]/N=c1\c(C(=O)NCC=C)cc2c(=O)n3cccc(C)c3nc2n1CC1CCCO1.
What is the InChIKey of 6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is RBRXSOQZFBBJOM-OQKWZONESA-N. The full InChI is InChI=1S/C21H23N5O3/c1-3-8-23-20(27)15-11-16-19(26(17(15)22)12-14-7-5-10-29-14)24-18-13(2)6-4-9-25(18)21(16)28/h3-4,6,9,11,14,22H,1,5,7-8,10,12H2,2H3,(H,23,27)/b22-17+.
What are the key properties of 6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 393.45 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 3151309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).