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

C20H23N5O2 — CID 18822519

IUPACN-butyl-6-imino-11-methyl-2-oxo-7-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)NCCCC)cc2c(=O)n3cccc(C)c3nc2n1CC=C
InChIInChI=1S/C20H23N5O2/c1-4-6-9-22-19(26)14-12-15-18(24(10-5-2)16(14)21)23-17-13(3)8-7-11-25(17)20(15)27/h5,7-8,11-12,21H,2,4,6,9-10H2,1,3H3,(H,22,26)/b21-16+
InChIKeyIESXMSDYZBBSFL-LTGZKZEYSA-N
MW365.44 g/mol
LogP2.15
Rot. Bonds6

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

N-butyl-6-imino-11-methyl-2-oxo-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 18822519) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is N-butyl-6-imino-11-methyl-2-oxo-7-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 NameN-butyl-6-imino-11-methyl-2-oxo-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
PubChem CID18822519
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC NameN-butyl-6-imino-11-methyl-2-oxo-7-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)NCCCC)cc2c(=O)n3cccc(C)c3nc2n1CC=C
InChIInChI=1S/C20H23N5O2/c1-4-6-9-22-19(26)14-12-15-18(24(10-5-2)16(14)21)23-17-13(3)8-7-11-25(17)20(15)27/h5,7-8,11-12,21H,2,4,6,9-10H2,1,3H3,(H,22,26)/b21-16+
InChIKeyIESXMSDYZBBSFL-LTGZKZEYSA-N
XLogP2.15
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-heptyl-6-imino-11-methyl-2-oxo-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822522
N-butyl-6-imino-2-oxo-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822336
6-imino-11-methyl-7-(2-methylpropyl)-2-oxo-N-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822461
6-imino-2-oxo-N-pentyl-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822337
N-heptyl-6-imino-11-methyl-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822617
6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-N-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822547
N-hexyl-6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822548
6-imino-11-methyl-N-octyl-2-oxo-7-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822601
6-imino-11-methyl-2-oxo-7-pentyl-N-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18822470
N-[(4-fluorophenyl)methyl]-6-imino-11-methyl-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3721554
7-cyclohexyl-N-heptyl-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 18822582
6-imino-11-methyl-N-(2-morpholin-4-ylethyl)-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 1077510

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-imino-11-methyl-2-oxo-7-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 N-butyl-6-imino-11-methyl-2-oxo-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 18822519) is N-butyl-6-imino-11-methyl-2-oxo-7-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 N-butyl-6-imino-11-methyl-2-oxo-7-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 N-butyl-6-imino-11-methyl-2-oxo-7-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)NCCCC)cc2c(=O)n3cccc(C)c3nc2n1CC=C.
What is the InChIKey of N-butyl-6-imino-11-methyl-2-oxo-7-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 IESXMSDYZBBSFL-LTGZKZEYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-4-6-9-22-19(26)14-12-15-18(24(10-5-2)16(14)21)23-17-13(3)8-7-11-25(17)20(15)27/h5,7-8,11-12,21H,2,4,6,9-10H2,1,3H3,(H,22,26)/b21-16+.
What are the key properties of N-butyl-6-imino-11-methyl-2-oxo-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?
N-butyl-6-imino-11-methyl-2-oxo-7-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 365.44 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-imino-11-methyl-2-oxo-7-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 18822519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).