N-methyl-N-[[(1R,7S)-7-methyl-8-oxo-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-5-yl]methyl]methanesulfonamide

C12H19N5O3S — CID 163316011

IUPACN-methyl-N-[[(1R,7S)-7-methyl-8-oxo-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-5-yl]methyl]methanesulfonamide
SMILESC[C@H]1C(=O)N2CCC[C@@H]2c2nnc(CN(C)S(C)(=O)=O)n21
InChIInChI=1S/C12H19N5O3S/c1-8-12(18)16-6-4-5-9(16)11-14-13-10(17(8)11)7-15(2)21(3,19)20/h8-9H,4-7H2,1-3H3/t8-,9+/m0/s1
InChIKeyYGKSMYUFSIFNQF-DTWKUNHWSA-N
MW313.38 g/mol
LogP-0.09
Rot. Bonds3

About N-methyl-N-[[(1R,7S)-7-methyl-8-oxo-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-5-yl]methyl]methanesulfonamide

N-methyl-N-[[(1R,7S)-7-methyl-8-oxo-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-5-yl]methyl]methanesulfonamide (PubChem CID 163316011) has the molecular formula C12H19N5O3S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-methyl-N-[[(1R,7S)-7-methyl-8-oxo-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-5-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[[(1R,7S)-7-methyl-8-oxo-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-5-yl]methyl]methanesulfonamide
PubChem CID163316011
Molecular FormulaC12H19N5O3S
Molecular Weight313.38 g/mol
Exact Mass313.12
IUPAC NameN-methyl-N-[[(1R,7S)-7-methyl-8-oxo-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-5-yl]methyl]methanesulfonamide
SMILESC[C@H]1C(=O)N2CCC[C@@H]2c2nnc(CN(C)S(C)(=O)=O)n21
InChIInChI=1S/C12H19N5O3S/c1-8-12(18)16-6-4-5-9(16)11-14-13-10(17(8)11)7-15(2)21(3,19)20/h8-9H,4-7H2,1-3H3/t8-,9+/m0/s1
InChIKeyYGKSMYUFSIFNQF-DTWKUNHWSA-N
XLogP-0.09
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-methyl-N-[[(1R,7S)-7-methyl-8-oxo-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-5-yl]methyl]methanesulfonamide 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

(1S,7S)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one
CID 163310004
(1S,7S)-5-[(2-fluorophenyl)methyl]-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one
CID 163312608
(1S,7S)-7-methyl-5-pyridin-4-yl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one
CID 163313332
(1R,7S)-7-methyl-5-phenyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one
CID 163308414
(1S,7S)-7-methyl-5-pyridin-3-yl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one
CID 164692146
(1R,7S)-5-(4-fluorophenyl)-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one
CID 163305333
(1R,7S)-5-(3-methoxyphenyl)-7-methyl-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-8-one
CID 163311098
N-methyl-N-[2-oxo-2-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]ethyl]methanesulfonamide
CID 94097785
3-methyl-2-(3-methylbutan-2-yl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944460
(3S,8aR)-3-methyl-2-[(4-methylsulfonylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 165420670
3-methyl-2-(1-methylpyrazol-4-yl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944186
2-(2,2-dicyclopropylethyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79925885

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[(1R,7S)-7-methyl-8-oxo-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-5-yl]methyl]methanesulfonamide?
The IUPAC name of N-methyl-N-[[(1R,7S)-7-methyl-8-oxo-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-5-yl]methyl]methanesulfonamide (CID 163316011) is N-methyl-N-[[(1R,7S)-7-methyl-8-oxo-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-5-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[[(1R,7S)-7-methyl-8-oxo-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-5-yl]methyl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[[(1R,7S)-7-methyl-8-oxo-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-5-yl]methyl]methanesulfonamide is C[C@H]1C(=O)N2CCC[C@@H]2c2nnc(CN(C)S(C)(=O)=O)n21.
What is the InChIKey of N-methyl-N-[[(1R,7S)-7-methyl-8-oxo-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-5-yl]methyl]methanesulfonamide?
The InChIKey is YGKSMYUFSIFNQF-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H19N5O3S/c1-8-12(18)16-6-4-5-9(16)11-14-13-10(17(8)11)7-15(2)21(3,19)20/h8-9H,4-7H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of N-methyl-N-[[(1R,7S)-7-methyl-8-oxo-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-5-yl]methyl]methanesulfonamide?
N-methyl-N-[[(1R,7S)-7-methyl-8-oxo-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-5-yl]methyl]methanesulfonamide has a molecular weight of 313.38 g/mol, XLogP of -0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[(1R,7S)-7-methyl-8-oxo-3,4,6,9-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-dien-5-yl]methyl]methanesulfonamide is sourced from PubChem (CID 163316011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).