(2R,4R)-N-(2-phenylpropan-2-yl)-9-pyridin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

C22H22N4O — CID 118720557

IUPAC(2R,4R)-N-(2-phenylpropan-2-yl)-9-pyridin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCC(C)(NC(=O)c1nn(-c2ccccn2)c2c1C[C@H]1C[C@@H]21)c1ccccc1
InChIInChI=1S/C22H22N4O/c1-22(2,15-8-4-3-5-9-15)24-21(27)19-17-13-14-12-16(14)20(17)26(25-19)18-10-6-7-11-23-18/h3-11,14,16H,12-13H2,1-2H3,(H,24,27)/t14-,16-/m1/s1
InChIKeyBMCDDPYVIMQDFQ-GDBMZVCRSA-N
MW358.44 g/mol
LogP3.59
Rot. Bonds4

About (2R,4R)-N-(2-phenylpropan-2-yl)-9-pyridin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

(2R,4R)-N-(2-phenylpropan-2-yl)-9-pyridin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (PubChem CID 118720557) has the molecular formula C22H22N4O and a molecular weight of 358.44 g/mol. Its IUPAC name is (2R,4R)-N-(2-phenylpropan-2-yl)-9-pyridin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-(2-phenylpropan-2-yl)-9-pyridin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
PubChem CID118720557
Molecular FormulaC22H22N4O
Molecular Weight358.44 g/mol
Exact Mass358.18
IUPAC Name(2R,4R)-N-(2-phenylpropan-2-yl)-9-pyridin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCC(C)(NC(=O)c1nn(-c2ccccn2)c2c1C[C@H]1C[C@@H]21)c1ccccc1
InChIInChI=1S/C22H22N4O/c1-22(2,15-8-4-3-5-9-15)24-21(27)19-17-13-14-12-16(14)20(17)26(25-19)18-10-6-7-11-23-18/h3-11,14,16H,12-13H2,1-2H3,(H,24,27)/t14-,16-/m1/s1
InChIKeyBMCDDPYVIMQDFQ-GDBMZVCRSA-N
XLogP3.59
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,4R)-N-(2-phenylpropan-2-yl)-9-pyridin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide with MolForge

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Related Compounds

(2R,4R)-9-(2,4-difluorophenyl)-N-(2-pyridin-2-ylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720562
Phenyl-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10499712
(3-Methylphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10644061
Pyridine-2-carboxylic acid (2,5-diphenyl-2H-pyrazol-3-yl)-amide
CID 11405070
CID 51029725
CID 51029725
(2S,4S)-N-[(1S)-2-hydroxy-1-phenylethyl]-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 60168356
(2S,4S)-N-(1-methylcyclopropyl)-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 68353389
US9586948, Example 1
CID 117871929
US9586948, Example 3
CID 117872250
(2R,4R)-N-(2-phenylpropan-2-yl)-9-pyridin-3-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720558
(2R,4R)-9-(2,4-difluorophenyl)-N-(2-pyridin-4-ylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720560
(2R,4R)-9-(2,4-difluorophenyl)-N-(2-pyridin-3-ylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720561

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-(2-phenylpropan-2-yl)-9-pyridin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The IUPAC name of (2R,4R)-N-(2-phenylpropan-2-yl)-9-pyridin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (CID 118720557) is (2R,4R)-N-(2-phenylpropan-2-yl)-9-pyridin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.
What is the SMILES notation for (2R,4R)-N-(2-phenylpropan-2-yl)-9-pyridin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The canonical SMILES for (2R,4R)-N-(2-phenylpropan-2-yl)-9-pyridin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is CC(C)(NC(=O)c1nn(-c2ccccn2)c2c1C[C@H]1C[C@@H]21)c1ccccc1.
What is the InChIKey of (2R,4R)-N-(2-phenylpropan-2-yl)-9-pyridin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The InChIKey is BMCDDPYVIMQDFQ-GDBMZVCRSA-N. The full InChI is InChI=1S/C22H22N4O/c1-22(2,15-8-4-3-5-9-15)24-21(27)19-17-13-14-12-16(14)20(17)26(25-19)18-10-6-7-11-23-18/h3-11,14,16H,12-13H2,1-2H3,(H,24,27)/t14-,16-/m1/s1.
What are the key properties of (2R,4R)-N-(2-phenylpropan-2-yl)-9-pyridin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
(2R,4R)-N-(2-phenylpropan-2-yl)-9-pyridin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide has a molecular weight of 358.44 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-(2-phenylpropan-2-yl)-9-pyridin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is sourced from PubChem (CID 118720557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).