(1S,9S)-11-(2-methyl-6-propylpyrimidin-4-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

C16H22N6O — CID 118786507

IUPAC(1S,9S)-11-(2-methyl-6-propylpyrimidin-4-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESCCCc1cc(N2CC[C@H]3[C@H](C2)OCc2cnnn23)nc(C)n1
InChIInChI=1S/C16H22N6O/c1-3-4-12-7-16(19-11(2)18-12)21-6-5-14-15(9-21)23-10-13-8-17-20-22(13)14/h7-8,14-15H,3-6,9-10H2,1-2H3/t14-,15-/m0/s1
InChIKeyWSBRUVAASNAXAS-GJZGRUSLSA-N
MW314.39 g/mol
LogP1.68
Rot. Bonds3

About (1S,9S)-11-(2-methyl-6-propylpyrimidin-4-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

(1S,9S)-11-(2-methyl-6-propylpyrimidin-4-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (PubChem CID 118786507) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is (1S,9S)-11-(2-methyl-6-propylpyrimidin-4-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.

Molecular Properties

Compound Name(1S,9S)-11-(2-methyl-6-propylpyrimidin-4-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
PubChem CID118786507
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name(1S,9S)-11-(2-methyl-6-propylpyrimidin-4-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESCCCc1cc(N2CC[C@H]3[C@H](C2)OCc2cnnn23)nc(C)n1
InChIInChI=1S/C16H22N6O/c1-3-4-12-7-16(19-11(2)18-12)21-6-5-14-15(9-21)23-10-13-8-17-20-22(13)14/h7-8,14-15H,3-6,9-10H2,1-2H3/t14-,15-/m0/s1
InChIKeyWSBRUVAASNAXAS-GJZGRUSLSA-N
XLogP1.68
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(1S,9S)-11-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118782258
(1S,9S)-11-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118792438
4-(4,6-dichloropyrimidin-2-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 75055499
4-[[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]amino]cyclohexan-1-ol
CID 72849212
(2R)-4-(4-methylpyrimidin-2-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 59587903
(1S,9S)-11-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118769637
1-[(2R,6R)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]butan-1-one
CID 67404033
(1S,9S)-11-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118778187
N-[(3-methyloxetan-3-yl)methyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
CID 72930583
(1S,9R)-12-[(2-ethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118772944
(5R)-5-ethyl-5-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]imidazolidine-2,4-dione
CID 95206096
(2-methoxyquinolin-4-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
CID 118770764

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-(2-methyl-6-propylpyrimidin-4-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The IUPAC name of (1S,9S)-11-(2-methyl-6-propylpyrimidin-4-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (CID 118786507) is (1S,9S)-11-(2-methyl-6-propylpyrimidin-4-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.
What is the SMILES notation for (1S,9S)-11-(2-methyl-6-propylpyrimidin-4-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The canonical SMILES for (1S,9S)-11-(2-methyl-6-propylpyrimidin-4-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is CCCc1cc(N2CC[C@H]3[C@H](C2)OCc2cnnn23)nc(C)n1.
What is the InChIKey of (1S,9S)-11-(2-methyl-6-propylpyrimidin-4-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The InChIKey is WSBRUVAASNAXAS-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H22N6O/c1-3-4-12-7-16(19-11(2)18-12)21-6-5-14-15(9-21)23-10-13-8-17-20-22(13)14/h7-8,14-15H,3-6,9-10H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (1S,9S)-11-(2-methyl-6-propylpyrimidin-4-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
(1S,9S)-11-(2-methyl-6-propylpyrimidin-4-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene has a molecular weight of 314.39 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-(2-methyl-6-propylpyrimidin-4-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is sourced from PubChem (CID 118786507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).