(1R,7R,8R,12S)-8-cyclopropyl-4-methyl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione

C15H19N3O2 — CID 98164402

IUPAC(1R,7R,8R,12S)-8-cyclopropyl-4-methyl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione
SMILESCn1c(=O)n2n(c1=O)[C@@H]1C=C[C@@H]2[C@H]2CCC[C@@]21C1CC1
InChIInChI=1S/C15H19N3O2/c1-16-13(19)17-11-6-7-12(18(17)14(16)20)15(9-4-5-9)8-2-3-10(11)15/h6-7,9-12H,2-5,8H2,1H3/t10-,11-,12-,15-/m1/s1
InChIKeyVHBWORDPHOBUCY-RTWAVKEYSA-N
MW273.34 g/mol
LogP1.21
Rot. Bonds1

About (1R,7R,8R,12S)-8-cyclopropyl-4-methyl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione

(1R,7R,8R,12S)-8-cyclopropyl-4-methyl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione (PubChem CID 98164402) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is (1R,7R,8R,12S)-8-cyclopropyl-4-methyl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione.

Molecular Properties

Compound Name(1R,7R,8R,12S)-8-cyclopropyl-4-methyl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione
PubChem CID98164402
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name(1R,7R,8R,12S)-8-cyclopropyl-4-methyl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione
SMILESCn1c(=O)n2n(c1=O)[C@@H]1C=C[C@@H]2[C@H]2CCC[C@@]21C1CC1
InChIInChI=1S/C15H19N3O2/c1-16-13(19)17-11-6-7-12(18(17)14(16)20)15(9-4-5-9)8-2-3-10(11)15/h6-7,9-12H,2-5,8H2,1H3/t10-,11-,12-,15-/m1/s1
InChIKeyVHBWORDPHOBUCY-RTWAVKEYSA-N
XLogP1.21
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,7R,8R,12S)-8-cyclopropyl-4-methyl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione with MolForge

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Related Compounds

(1R,7R,8R,12S)-4-methyl-8-propan-2-yl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione
CID 124525426
(1R,2R,7S,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadec-14-ene-10,12-dione
CID 23238489
4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
CID 90482740
(1S,2S,7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.23,6.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione
CID 125034229
4-methyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 14764684
(5S,8R)-2,5,8-trimethyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
CID 91753988
11-methyl-9,11,13-triazapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 12678960
(1S,2R,13R,14S)-17-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-15,17,19-triazapentacyclo[12.5.2.12,12.02,13.015,19]docosa-12(22),20-diene-16,18-dione
CID 125035317
(1R,7R,8S,11S)-4-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 98557113
(1S,7S,8R,11R)-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 124827122
4-methyl-10-(1,2,3-triphenylcycloprop-2-en-1-yl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 90487274
(1R,7R,8S,9S,10R,11S)-9,10-dibromo-4-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
CID 98557427

Frequently Asked Questions

What is the IUPAC name of (1R,7R,8R,12S)-8-cyclopropyl-4-methyl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione?
The IUPAC name of (1R,7R,8R,12S)-8-cyclopropyl-4-methyl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione (CID 98164402) is (1R,7R,8R,12S)-8-cyclopropyl-4-methyl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione.
What is the SMILES notation for (1R,7R,8R,12S)-8-cyclopropyl-4-methyl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione?
The canonical SMILES for (1R,7R,8R,12S)-8-cyclopropyl-4-methyl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione is Cn1c(=O)n2n(c1=O)[C@@H]1C=C[C@@H]2[C@H]2CCC[C@@]21C1CC1.
What is the InChIKey of (1R,7R,8R,12S)-8-cyclopropyl-4-methyl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione?
The InChIKey is VHBWORDPHOBUCY-RTWAVKEYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-16-13(19)17-11-6-7-12(18(17)14(16)20)15(9-4-5-9)8-2-3-10(11)15/h6-7,9-12H,2-5,8H2,1H3/t10-,11-,12-,15-/m1/s1.
What are the key properties of (1R,7R,8R,12S)-8-cyclopropyl-4-methyl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione?
(1R,7R,8R,12S)-8-cyclopropyl-4-methyl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione has a molecular weight of 273.34 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R,8R,12S)-8-cyclopropyl-4-methyl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione is sourced from PubChem (CID 98164402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).