[(4S)-4-acetylcyclohexen-1-yl]methyl N-(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)carbamate

C16H18N6O5 — CID 130188392

IUPAC[(4S)-4-acetylcyclohexen-1-yl]methyl N-(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)carbamate
SMILESCC(=O)[C@@H]1CC=C(COC(=O)NC(=O)c2ncn3c(=O)n(C)nnc23)CC1
InChIInChI=1S/C16H18N6O5/c1-9(23)11-5-3-10(4-6-11)7-27-15(25)18-14(24)12-13-19-20-21(2)16(26)22(13)8-17-12/h3,8,11H,4-7H2,1-2H3,(H,18,24,25)/t11-/m1/s1
InChIKeyKQDPFIJYYIIVMN-LLVKDONJSA-N
MW374.36 g/mol
LogP0.00
Rot. Bonds4

About [(4S)-4-acetylcyclohexen-1-yl]methyl N-(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)carbamate

[(4S)-4-acetylcyclohexen-1-yl]methyl N-(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)carbamate (PubChem CID 130188392) has the molecular formula C16H18N6O5 and a molecular weight of 374.36 g/mol. Its IUPAC name is [(4S)-4-acetylcyclohexen-1-yl]methyl N-(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)carbamate.

Molecular Properties

Compound Name[(4S)-4-acetylcyclohexen-1-yl]methyl N-(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)carbamate
PubChem CID130188392
Molecular FormulaC16H18N6O5
Molecular Weight374.36 g/mol
Exact Mass374.13
IUPAC Name[(4S)-4-acetylcyclohexen-1-yl]methyl N-(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)carbamate
SMILESCC(=O)[C@@H]1CC=C(COC(=O)NC(=O)c2ncn3c(=O)n(C)nnc23)CC1
InChIInChI=1S/C16H18N6O5/c1-9(23)11-5-3-10(4-6-11)7-27-15(25)18-14(24)12-13-19-20-21(2)16(26)22(13)8-17-12/h3,8,11H,4-7H2,1-2H3,(H,18,24,25)/t11-/m1/s1
InChIKeyKQDPFIJYYIIVMN-LLVKDONJSA-N
XLogP0.00
TPSA137.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[[(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)amino]methyl]-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
CID 10763498
N-(iodomethyl)-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
CID 178130242
3-methyl-4-oxoimidazo[5,1-d](611C)[1,2,3,5]tetrazine-8-carboxamide
CID 10954410
8-acetyl-3-methylimidazo[5,1-d][1,2,3,5]tetrazin-4-one
CID 58608838
N-[3,5-bis(trifluoromethyl)cyclohexyl]-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
CID 166960834
3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;hydrate
CID 69172078
N-(3-chloro-5-sulfamoylcyclohexyl)-3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
CID 166960864
3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbothioamide
CID 3352880
3-methyl-N-nonyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
CID 166960747
3-methyl-4-oxo-N-(4-oxohex-5-enyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
CID 148722507
(2,4-difluorocyclobutyl) 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
CID 170243001
3-methyl-4-oxo-N-[(4-sulfamoylphenyl)methyl]imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
CID 121382999

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-acetylcyclohexen-1-yl]methyl N-(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)carbamate?
The IUPAC name of [(4S)-4-acetylcyclohexen-1-yl]methyl N-(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)carbamate (CID 130188392) is [(4S)-4-acetylcyclohexen-1-yl]methyl N-(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)carbamate.
What is the SMILES notation for [(4S)-4-acetylcyclohexen-1-yl]methyl N-(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)carbamate?
The canonical SMILES for [(4S)-4-acetylcyclohexen-1-yl]methyl N-(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)carbamate is CC(=O)[C@@H]1CC=C(COC(=O)NC(=O)c2ncn3c(=O)n(C)nnc23)CC1.
What is the InChIKey of [(4S)-4-acetylcyclohexen-1-yl]methyl N-(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)carbamate?
The InChIKey is KQDPFIJYYIIVMN-LLVKDONJSA-N. The full InChI is InChI=1S/C16H18N6O5/c1-9(23)11-5-3-10(4-6-11)7-27-15(25)18-14(24)12-13-19-20-21(2)16(26)22(13)8-17-12/h3,8,11H,4-7H2,1-2H3,(H,18,24,25)/t11-/m1/s1.
What are the key properties of [(4S)-4-acetylcyclohexen-1-yl]methyl N-(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)carbamate?
[(4S)-4-acetylcyclohexen-1-yl]methyl N-(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)carbamate has a molecular weight of 374.36 g/mol, XLogP of 0.00, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-acetylcyclohexen-1-yl]methyl N-(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)carbamate is sourced from PubChem (CID 130188392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).