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

C21H25N5O3 — CID 652906

IUPAC6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-7-propyl-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)NCC2CCCO2)cc2c(=O)n3cccc(C)c3nc2n1CCC
InChIInChI=1S/C21H25N5O3/c1-3-8-25-17(22)15(20(27)23-12-14-7-5-10-29-14)11-16-19(25)24-18-13(2)6-4-9-26(18)21(16)28/h4,6,9,11,14,22H,3,5,7-8,10,12H2,1-2H3,(H,23,27)/b22-17+
InChIKeyILTIVSWYMRRPHU-OQKWZONESA-N
MW395.46 g/mol
LogP1.76
Rot. Bonds5

About 6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-7-propyl-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-N-(oxolan-2-ylmethyl)-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 652906) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-7-propyl-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-N-(oxolan-2-ylmethyl)-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID652906
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-7-propyl-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)NCC2CCCO2)cc2c(=O)n3cccc(C)c3nc2n1CCC
InChIInChI=1S/C21H25N5O3/c1-3-8-25-17(22)15(20(27)23-12-14-7-5-10-29-14)11-16-19(25)24-18-13(2)6-4-9-26(18)21(16)28/h4,6,9,11,14,22H,3,5,7-8,10,12H2,1-2H3,(H,23,27)/b22-17+
InChIKeyILTIVSWYMRRPHU-OQKWZONESA-N
XLogP1.76
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.76
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-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-7-propyl-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-N-(oxolan-2-ylmethyl)-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 652906) is 6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-7-propyl-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-N-(oxolan-2-ylmethyl)-7-propyl-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-N-(oxolan-2-ylmethyl)-7-propyl-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)NCC2CCCO2)cc2c(=O)n3cccc(C)c3nc2n1CCC.
What is the InChIKey of 6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is ILTIVSWYMRRPHU-OQKWZONESA-N. The full InChI is InChI=1S/C21H25N5O3/c1-3-8-25-17(22)15(20(27)23-12-14-7-5-10-29-14)11-16-19(25)24-18-13(2)6-4-9-26(18)21(16)28/h4,6,9,11,14,22H,3,5,7-8,10,12H2,1-2H3,(H,23,27)/b22-17+.
What are the key properties of 6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-7-propyl-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-N-(oxolan-2-ylmethyl)-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 1.76, 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-N-(oxolan-2-ylmethyl)-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 652906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).