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

C24H25N5O2 — CID 663961

IUPAC7-benzyl-N-butyl-6-imino-11-methyl-2-oxo-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)NCCCC)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccccc1
InChIInChI=1S/C24H25N5O2/c1-3-4-12-26-23(30)18-14-19-22(27-21-16(2)9-8-13-28(21)24(19)31)29(20(18)25)15-17-10-6-5-7-11-17/h5-11,13-14,25H,3-4,12,15H2,1-2H3,(H,26,30)/b25-20+
InChIKeyOEHOBSFVOCYHDI-LKUDQCMESA-N
MW415.50 g/mol
LogP3.02
Rot. Bonds6

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

7-benzyl-N-butyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 663961) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 7-benzyl-N-butyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound Name7-benzyl-N-butyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID663961
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name7-benzyl-N-butyl-6-imino-11-methyl-2-oxo-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)NCCCC)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccccc1
InChIInChI=1S/C24H25N5O2/c1-3-4-12-26-23(30)18-14-19-22(27-21-16(2)9-8-13-28(21)24(19)31)29(20(18)25)15-17-10-6-5-7-11-17/h5-11,13-14,25H,3-4,12,15H2,1-2H3,(H,26,30)/b25-20+
InChIKeyOEHOBSFVOCYHDI-LKUDQCMESA-N
XLogP3.02
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-N-butyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The IUPAC name of 7-benzyl-N-butyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 663961) is 7-benzyl-N-butyl-6-imino-11-methyl-2-oxo-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 7-benzyl-N-butyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The canonical SMILES for 7-benzyl-N-butyl-6-imino-11-methyl-2-oxo-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)NCCCC)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccccc1.
What is the InChIKey of 7-benzyl-N-butyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
The InChIKey is OEHOBSFVOCYHDI-LKUDQCMESA-N. The full InChI is InChI=1S/C24H25N5O2/c1-3-4-12-26-23(30)18-14-19-22(27-21-16(2)9-8-13-28(21)24(19)31)29(20(18)25)15-17-10-6-5-7-11-17/h5-11,13-14,25H,3-4,12,15H2,1-2H3,(H,26,30)/b25-20+.
What are the key properties of 7-benzyl-N-butyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
7-benzyl-N-butyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 415.50 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-N-butyl-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 663961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).