(2S,4S)-9-(6-cyclopropyloxypyrazin-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid

C15H14N4O3 — CID 156694061

IUPAC(2S,4S)-9-(6-cyclopropyloxypyrazin-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
SMILESO=C(O)c1nn(-c2cncc(OC3CC3)n2)c2c1C[C@@H]1C[C@H]21
InChIInChI=1S/C15H14N4O3/c20-15(21)13-10-4-7-3-9(7)14(10)19(18-13)11-5-16-6-12(17-11)22-8-1-2-8/h5-9H,1-4H2,(H,20,21)/t7-,9-/m0/s1
InChIKeyAVLCEPMSJWODQC-CBAPKCEASA-N
MW298.30 g/mol
LogP1.56
Rot. Bonds4

About (2S,4S)-9-(6-cyclopropyloxypyrazin-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid

(2S,4S)-9-(6-cyclopropyloxypyrazin-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid (PubChem CID 156694061) has the molecular formula C15H14N4O3 and a molecular weight of 298.30 g/mol. Its IUPAC name is (2S,4S)-9-(6-cyclopropyloxypyrazin-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-9-(6-cyclopropyloxypyrazin-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
PubChem CID156694061
Molecular FormulaC15H14N4O3
Molecular Weight298.30 g/mol
Exact Mass298.11
IUPAC Name(2S,4S)-9-(6-cyclopropyloxypyrazin-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
SMILESO=C(O)c1nn(-c2cncc(OC3CC3)n2)c2c1C[C@@H]1C[C@H]21
InChIInChI=1S/C15H14N4O3/c20-15(21)13-10-4-7-3-9(7)14(10)19(18-13)11-5-16-6-12(17-11)22-8-1-2-8/h5-9H,1-4H2,(H,20,21)/t7-,9-/m0/s1
InChIKeyAVLCEPMSJWODQC-CBAPKCEASA-N
XLogP1.56
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 75600426
(2S,4S)-N-(1-hydroxy-3,3-dimethylbutan-2-yl)-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 51030838
(7R,8aS)-2-(6-cyclohexyloxypyrazin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 139014382
1-(6-cyclohexyloxypyrazin-2-yl)-3-methylpyrrolidin-3-ol
CID 133485381
1-pyrazin-2-yl-3b,4,5,6,6a,7-hexahydropentaleno[2,1-c]pyrazole-3-carboxylic acid
CID 156694049
(2R,4R)-9-(5-cyanopyrazin-2-yl)-N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 51030647
(2S,4S)-N-(1-hydroxy-2-methylpropan-2-yl)-9-[5-(4-methylphenyl)-2-pyridinyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123226715
6-(3,5-dimethylcyclohexyl)oxypyrazine-2-carboxylic acid
CID 66455924
1-[1-(6-cyclohexyloxypyrazin-2-yl)piperidin-4-yl]ethane-1,2-diol
CID 167748055
(2R,4R)-9-(5-fluoro-2-pyridinyl)-N-[(2S)-4,4,4-trifluoro-1-hydroxybutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123831034
1-(6-methoxypyrazin-2-yl)-3-methylpiperidine-4-carboxylic acid
CID 114278501
(2R,4R)-9-(5-chloro-2-pyridinyl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123535101

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-9-(6-cyclopropyloxypyrazin-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
The IUPAC name of (2S,4S)-9-(6-cyclopropyloxypyrazin-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid (CID 156694061) is (2S,4S)-9-(6-cyclopropyloxypyrazin-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid.
What is the SMILES notation for (2S,4S)-9-(6-cyclopropyloxypyrazin-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
The canonical SMILES for (2S,4S)-9-(6-cyclopropyloxypyrazin-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid is O=C(O)c1nn(-c2cncc(OC3CC3)n2)c2c1C[C@@H]1C[C@H]21.
What is the InChIKey of (2S,4S)-9-(6-cyclopropyloxypyrazin-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
The InChIKey is AVLCEPMSJWODQC-CBAPKCEASA-N. The full InChI is InChI=1S/C15H14N4O3/c20-15(21)13-10-4-7-3-9(7)14(10)19(18-13)11-5-16-6-12(17-11)22-8-1-2-8/h5-9H,1-4H2,(H,20,21)/t7-,9-/m0/s1.
What are the key properties of (2S,4S)-9-(6-cyclopropyloxypyrazin-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid?
(2S,4S)-9-(6-cyclopropyloxypyrazin-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid has a molecular weight of 298.30 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-9-(6-cyclopropyloxypyrazin-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid is sourced from PubChem (CID 156694061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).