N,3-dimethyl-N-[(9Z,12Z)-octadeca-9,12-dienoyl]-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;ethane;methyl formate

C29H48N6O5 — CID 145138628

IUPACN,3-dimethyl-N-[(9Z,12Z)-octadeca-9,12-dienoyl]-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;ethane;methyl formate
SMILESCC.CCCCC/C=C\C/C=C\CCCCCCCC(=O)N(C)C(=O)c1ncn2c(=O)n(C)nnc12.COC=O
InChIInChI=1S/C25H38N6O3.C2H4O2.C2H6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(32)29(2)24(33)22-23-27-28-30(3)25(34)31(23)20-26-22;1-4-2-3;1-2/h8-9,11-12,20H,4-7,10,13-19H2,1-3H3;2H,1H3;1-2H3/b9-8-,12-11-;;
InChIKeyYMFKCNSAFVEMKT-LTTUFRARSA-N
MW560.74 g/mol
LogP5.05
Rot. Bonds16

About N,3-dimethyl-N-[(9Z,12Z)-octadeca-9,12-dienoyl]-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;ethane;methyl formate

N,3-dimethyl-N-[(9Z,12Z)-octadeca-9,12-dienoyl]-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;ethane;methyl formate (PubChem CID 145138628) has the molecular formula C29H48N6O5 and a molecular weight of 560.74 g/mol. Its IUPAC name is N,3-dimethyl-N-[(9Z,12Z)-octadeca-9,12-dienoyl]-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;ethane;methyl formate.

Molecular Properties

Compound NameN,3-dimethyl-N-[(9Z,12Z)-octadeca-9,12-dienoyl]-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;ethane;methyl formate
PubChem CID145138628
Molecular FormulaC29H48N6O5
Molecular Weight560.74 g/mol
Exact Mass560.37
IUPAC NameN,3-dimethyl-N-[(9Z,12Z)-octadeca-9,12-dienoyl]-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;ethane;methyl formate
SMILESCC.CCCCC/C=C\C/C=C\CCCCCCCC(=O)N(C)C(=O)c1ncn2c(=O)n(C)nnc12.COC=O
InChIInChI=1S/C25H38N6O3.C2H4O2.C2H6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(32)29(2)24(33)22-23-27-28-30(3)25(34)31(23)20-26-22;1-4-2-3;1-2/h8-9,11-12,20H,4-7,10,13-19H2,1-3H3;2H,1H3;1-2H3/b9-8-,12-11-;;
InChIKeyYMFKCNSAFVEMKT-LTTUFRARSA-N
XLogP5.05
TPSA128.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.74
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N,3-dimethyl-N-[(9Z,12Z)-octadeca-9,12-dienoyl]-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;ethane;methyl formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-N-nonyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
CID 166960747
(Z)-N-methyl-N-[(Z)-octadec-9-enoyl]octadec-9-enamide
CID 87122840
N-(iodomethyl)-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
CID 178130242
(Z)-N,N-di(tetradecanoyl)octadec-9-enamide
CID 175402772
N-(2-bromoacetyl)-N-octadec-9-enoyloctadec-9-enamide
CID 173264268
[(E)-pentadec-1-enyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 88826725
(Z)-N-methoxy-N-methyloctadec-9-enamide
CID 10903483
N,N-diethylethanamine;(9Z,12Z)-octadeca-9,12-dienoic acid
CID 173189285
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673
methyl icosa-8,11,14-trienoate
CID 519411
methyl octadeca-6,9-dienoate
CID 549027
methyl (13Z,16E)-docosa-13,16-dienoate
CID 53249651

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-N-[(9Z,12Z)-octadeca-9,12-dienoyl]-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;ethane;methyl formate?
The IUPAC name of N,3-dimethyl-N-[(9Z,12Z)-octadeca-9,12-dienoyl]-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;ethane;methyl formate (CID 145138628) is N,3-dimethyl-N-[(9Z,12Z)-octadeca-9,12-dienoyl]-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;ethane;methyl formate.
What is the SMILES notation for N,3-dimethyl-N-[(9Z,12Z)-octadeca-9,12-dienoyl]-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;ethane;methyl formate?
The canonical SMILES for N,3-dimethyl-N-[(9Z,12Z)-octadeca-9,12-dienoyl]-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;ethane;methyl formate is CC.CCCCC/C=C\C/C=C\CCCCCCCC(=O)N(C)C(=O)c1ncn2c(=O)n(C)nnc12.COC=O.
What is the InChIKey of N,3-dimethyl-N-[(9Z,12Z)-octadeca-9,12-dienoyl]-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;ethane;methyl formate?
The InChIKey is YMFKCNSAFVEMKT-LTTUFRARSA-N. The full InChI is InChI=1S/C25H38N6O3.C2H4O2.C2H6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(32)29(2)24(33)22-23-27-28-30(3)25(34)31(23)20-26-22;1-4-2-3;1-2/h8-9,11-12,20H,4-7,10,13-19H2,1-3H3;2H,1H3;1-2H3/b9-8-,12-11-;;.
What are the key properties of N,3-dimethyl-N-[(9Z,12Z)-octadeca-9,12-dienoyl]-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;ethane;methyl formate?
N,3-dimethyl-N-[(9Z,12Z)-octadeca-9,12-dienoyl]-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;ethane;methyl formate has a molecular weight of 560.74 g/mol, XLogP of 5.05, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-N-[(9Z,12Z)-octadeca-9,12-dienoyl]-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;ethane;methyl formate is sourced from PubChem (CID 145138628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).