(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

C18H23N5O2 — CID 51030838

IUPAC(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
SMILESCC(C)(C)C(CO)NC(=O)c1nn(-c2cnccn2)c2c1C[C@@H]1C[C@H]21
InChIInChI=1S/C18H23N5O2/c1-18(2,3)13(9-24)21-17(25)15-12-7-10-6-11(10)16(12)23(22-15)14-8-19-4-5-20-14/h4-5,8,10-11,13,24H,6-7,9H2,1-3H3,(H,21,25)/t10-,11-,13?/m0/s1
InChIKeyTVCYLBQVKJBKGA-WAQLSPKVSA-N
MW341.42 g/mol
LogP1.46
Rot. Bonds4

About (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

(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 (PubChem CID 51030838) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51030838
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name(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
SMILESCC(C)(C)C(CO)NC(=O)c1nn(-c2cnccn2)c2c1C[C@@H]1C[C@H]21
InChIInChI=1S/C18H23N5O2/c1-18(2,3)13(9-24)21-17(25)15-12-7-10-6-11(10)16(12)23(22-15)14-8-19-4-5-20-14/h4-5,8,10-11,13,24H,6-7,9H2,1-3H3,(H,21,25)/t10-,11-,13?/m0/s1
InChIKeyTVCYLBQVKJBKGA-WAQLSPKVSA-N
XLogP1.46
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)C(CO)NC(=O)c1nn(-c2cnccn2)c2c1C[C@@H]1C[C@H]21.
What is the InChIKey of (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?
The InChIKey is TVCYLBQVKJBKGA-WAQLSPKVSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-18(2,3)13(9-24)21-17(25)15-12-7-10-6-11(10)16(12)23(22-15)14-8-19-4-5-20-14/h4-5,8,10-11,13,24H,6-7,9H2,1-3H3,(H,21,25)/t10-,11-,13?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 341.42 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51030838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).