(1S,7S)-1-methyl-8-(pyrazine-2-carbonyl)-2,8-diazabicyclo[5.5.0]dodecan-3-one

C16H22N4O2 — CID 110126154

IUPAC(1S,7S)-1-methyl-8-(pyrazine-2-carbonyl)-2,8-diazabicyclo[5.5.0]dodecan-3-one
SMILESC[C@]12CCCCN(C(=O)c3cnccn3)[C@H]1CCCC(=O)N2
InChIInChI=1S/C16H22N4O2/c1-16-7-2-3-10-20(13(16)5-4-6-14(21)19-16)15(22)12-11-17-8-9-18-12/h8-9,11,13H,2-7,10H2,1H3,(H,19,21)/t13-,16-/m0/s1
InChIKeyKGDCBEIQPDRALS-BBRMVZONSA-N
MW302.38 g/mol
LogP1.53
Rot. Bonds1

About (1S,7S)-1-methyl-8-(pyrazine-2-carbonyl)-2,8-diazabicyclo[5.5.0]dodecan-3-one

(1S,7S)-1-methyl-8-(pyrazine-2-carbonyl)-2,8-diazabicyclo[5.5.0]dodecan-3-one (PubChem CID 110126154) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is (1S,7S)-1-methyl-8-(pyrazine-2-carbonyl)-2,8-diazabicyclo[5.5.0]dodecan-3-one.

Molecular Properties

Compound Name(1S,7S)-1-methyl-8-(pyrazine-2-carbonyl)-2,8-diazabicyclo[5.5.0]dodecan-3-one
PubChem CID110126154
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name(1S,7S)-1-methyl-8-(pyrazine-2-carbonyl)-2,8-diazabicyclo[5.5.0]dodecan-3-one
SMILESC[C@]12CCCCN(C(=O)c3cnccn3)[C@H]1CCCC(=O)N2
InChIInChI=1S/C16H22N4O2/c1-16-7-2-3-10-20(13(16)5-4-6-14(21)19-16)15(22)12-11-17-8-9-18-12/h8-9,11,13H,2-7,10H2,1H3,(H,19,21)/t13-,16-/m0/s1
InChIKeyKGDCBEIQPDRALS-BBRMVZONSA-N
XLogP1.53
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,7S)-1-methyl-8-(pyrazine-2-carbonyl)-2,8-diazabicyclo[5.5.0]dodecan-3-one 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

(2R,3aS,9aS)-2-benzyl-3a-methyl-1-(pyrazine-2-carbonyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110137128
[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 129461529
(1S,7S)-1-methyl-8-(pyridin-2-ylmethyl)-2,8-diazabicyclo[5.5.0]dodecan-3-one
CID 110126151
methyl (2R)-1-(pyrazine-2-carbonyl)piperidine-2-carboxylate
CID 79833939
3-methyl-4-(pyrazine-2-carbonyl)piperazine-2,6-dione
CID 66060995
[2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 110270767
pyrazin-2-yl-[(2S)-2-pyrazin-2-ylpyrrolidin-1-yl]methanone
CID 124992078
(5S,10S)-10-ethyl-1-methyl-9-(pyrazine-2-carbonyl)-1,9-diazaspiro[4.5]decan-2-one
CID 97375565
(4aS,9aS)-1-[2-[(4-fluorophenyl)methyl-methylamino]acetyl]-4a-methyl-2,3,4,5,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one
CID 110141655
(4,4-dimethylcyclohexyl)-pyrazin-2-ylmethanone
CID 65390403
pyrazin-2-yl-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 24631463
1-[(4aR,8aS)-8a-methyl-5-(pyrimidine-4-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110132125

Frequently Asked Questions

What is the IUPAC name of (1S,7S)-1-methyl-8-(pyrazine-2-carbonyl)-2,8-diazabicyclo[5.5.0]dodecan-3-one?
The IUPAC name of (1S,7S)-1-methyl-8-(pyrazine-2-carbonyl)-2,8-diazabicyclo[5.5.0]dodecan-3-one (CID 110126154) is (1S,7S)-1-methyl-8-(pyrazine-2-carbonyl)-2,8-diazabicyclo[5.5.0]dodecan-3-one.
What is the SMILES notation for (1S,7S)-1-methyl-8-(pyrazine-2-carbonyl)-2,8-diazabicyclo[5.5.0]dodecan-3-one?
The canonical SMILES for (1S,7S)-1-methyl-8-(pyrazine-2-carbonyl)-2,8-diazabicyclo[5.5.0]dodecan-3-one is C[C@]12CCCCN(C(=O)c3cnccn3)[C@H]1CCCC(=O)N2.
What is the InChIKey of (1S,7S)-1-methyl-8-(pyrazine-2-carbonyl)-2,8-diazabicyclo[5.5.0]dodecan-3-one?
The InChIKey is KGDCBEIQPDRALS-BBRMVZONSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-16-7-2-3-10-20(13(16)5-4-6-14(21)19-16)15(22)12-11-17-8-9-18-12/h8-9,11,13H,2-7,10H2,1H3,(H,19,21)/t13-,16-/m0/s1.
What are the key properties of (1S,7S)-1-methyl-8-(pyrazine-2-carbonyl)-2,8-diazabicyclo[5.5.0]dodecan-3-one?
(1S,7S)-1-methyl-8-(pyrazine-2-carbonyl)-2,8-diazabicyclo[5.5.0]dodecan-3-one has a molecular weight of 302.38 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-1-methyl-8-(pyrazine-2-carbonyl)-2,8-diazabicyclo[5.5.0]dodecan-3-one is sourced from PubChem (CID 110126154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).