N-(oxetan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxamide

C12H11N5O2 — CID 153405962

IUPACN-(oxetan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxamide
SMILESO=C(NC1COC1)c1nc2c(cnc3[nH]ccc32)[nH]1
InChIInChI=1S/C12H11N5O2/c18-12(15-6-4-19-5-6)11-16-8-3-14-10-7(1-2-13-10)9(8)17-11/h1-3,6H,4-5H2,(H,13,14)(H,15,18)(H,16,17)
InChIKeyVKWAQXVGHVFCBR-UHFFFAOYSA-N
MW257.25 g/mol
LogP0.57
Rot. Bonds2

About N-(oxetan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxamide

N-(oxetan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxamide (PubChem CID 153405962) has the molecular formula C12H11N5O2 and a molecular weight of 257.25 g/mol. Its IUPAC name is N-(oxetan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxamide.

Molecular Properties

Compound NameN-(oxetan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxamide
PubChem CID153405962
Molecular FormulaC12H11N5O2
Molecular Weight257.25 g/mol
Exact Mass257.09
IUPAC NameN-(oxetan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxamide
SMILESO=C(NC1COC1)c1nc2c(cnc3[nH]ccc32)[nH]1
InChIInChI=1S/C12H11N5O2/c18-12(15-6-4-19-5-6)11-16-8-3-14-10-7(1-2-13-10)9(8)17-11/h1-3,6H,4-5H2,(H,13,14)(H,15,18)(H,16,17)
InChIKeyVKWAQXVGHVFCBR-UHFFFAOYSA-N
XLogP0.57
TPSA95.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxamide
CID 142379881
2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetic acid
CID 142379920
3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-amine
CID 67216423
1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)piperidin-1-yl]ethanone
CID 135142976
1-(3-hydroxyazetidin-1-yl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone
CID 167174900
1-(4-hydroxypiperidin-1-yl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone
CID 135142704
2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetaldehyde
CID 135137123
N-[cyclohexyl(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)methyl]methanesulfonamide
CID 67325591
N-(1H-imidazol-2-ylmethyl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide
CID 135142916
3-cyclopropyl-5-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)-2,5-dihydro-1,2,4-oxadiazole
CID 167174906
N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)formamide
CID 167174908
tert-butyl 3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)azetidine-1-carboxylate
CID 163363010

Frequently Asked Questions

What is the IUPAC name of N-(oxetan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxamide?
The IUPAC name of N-(oxetan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxamide (CID 153405962) is N-(oxetan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxamide.
What is the SMILES notation for N-(oxetan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxamide?
The canonical SMILES for N-(oxetan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxamide is O=C(NC1COC1)c1nc2c(cnc3[nH]ccc32)[nH]1.
What is the InChIKey of N-(oxetan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxamide?
The InChIKey is VKWAQXVGHVFCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2/c18-12(15-6-4-19-5-6)11-16-8-3-14-10-7(1-2-13-10)9(8)17-11/h1-3,6H,4-5H2,(H,13,14)(H,15,18)(H,16,17).
What are the key properties of N-(oxetan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxamide?
N-(oxetan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxamide has a molecular weight of 257.25 g/mol, XLogP of 0.57, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxetan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxamide is sourced from PubChem (CID 153405962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).