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

C19H21N5O3 — CID 3151308

IUPAC6-imino-N,11-dimethyl-2-oxo-7-(oxolan-2-ylmethyl)-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)NC)cc2c(=O)n3cccc(C)c3nc2n1CC1CCCO1
InChIInChI=1S/C19H21N5O3/c1-11-5-3-7-23-16(11)22-17-14(19(23)26)9-13(18(25)21-2)15(20)24(17)10-12-6-4-8-27-12/h3,5,7,9,12,20H,4,6,8,10H2,1-2H3,(H,21,25)/b20-15+
InChIKeySFAZATAMYDYBDM-HMMYKYKNSA-N
MW367.41 g/mol
LogP0.98
Rot. Bonds3

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

6-imino-N,11-dimethyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 3151308) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 6-imino-N,11-dimethyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound Name6-imino-N,11-dimethyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID3151308
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name6-imino-N,11-dimethyl-2-oxo-7-(oxolan-2-ylmethyl)-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)NC)cc2c(=O)n3cccc(C)c3nc2n1CC1CCCO1
InChIInChI=1S/C19H21N5O3/c1-11-5-3-7-23-16(11)22-17-14(19(23)26)9-13(18(25)21-2)15(20)24(17)10-12-6-4-8-27-12/h3,5,7,9,12,20H,4,6,8,10H2,1-2H3,(H,21,25)/b20-15+
InChIKeySFAZATAMYDYBDM-HMMYKYKNSA-N
XLogP0.98
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-imino-N,11-dimethyl-2-oxo-7-(oxolan-2-ylmethyl)-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-N,11-dimethyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 3151308) is 6-imino-N,11-dimethyl-2-oxo-7-(oxolan-2-ylmethyl)-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-N,11-dimethyl-2-oxo-7-(oxolan-2-ylmethyl)-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-N,11-dimethyl-2-oxo-7-(oxolan-2-ylmethyl)-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)NC)cc2c(=O)n3cccc(C)c3nc2n1CC1CCCO1.
What is the InChIKey of 6-imino-N,11-dimethyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is SFAZATAMYDYBDM-HMMYKYKNSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-11-5-3-7-23-16(11)22-17-14(19(23)26)9-13(18(25)21-2)15(20)24(17)10-12-6-4-8-27-12/h3,5,7,9,12,20H,4,6,8,10H2,1-2H3,(H,21,25)/b20-15+.
What are the key properties of 6-imino-N,11-dimethyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
6-imino-N,11-dimethyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 367.41 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-N,11-dimethyl-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 3151308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).