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

C23H30N4O2 — CID 86669645

IUPAC(2R,4R)-9-(2-morpholin-4-ylethyl)-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCC(C)(NC(=O)c1nn(CCN2CCOCC2)c2c1C[C@H]1C[C@@H]21)c1ccccc1
InChIInChI=1S/C23H30N4O2/c1-23(2,17-6-4-3-5-7-17)24-22(28)20-19-15-16-14-18(16)21(19)27(25-20)9-8-26-10-12-29-13-11-26/h3-7,16,18H,8-15H2,1-2H3,(H,24,28)/t16-,18-/m1/s1
InChIKeyPNFLZQSSTUBFBH-SJLPKXTDSA-N
MW394.52 g/mol
LogP2.54
Rot. Bonds6

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

(2R,4R)-9-(2-morpholin-4-ylethyl)-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (PubChem CID 86669645) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is (2R,4R)-9-(2-morpholin-4-ylethyl)-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.

Molecular Properties

Compound Name(2R,4R)-9-(2-morpholin-4-ylethyl)-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
PubChem CID86669645
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name(2R,4R)-9-(2-morpholin-4-ylethyl)-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCC(C)(NC(=O)c1nn(CCN2CCOCC2)c2c1C[C@H]1C[C@@H]21)c1ccccc1
InChIInChI=1S/C23H30N4O2/c1-23(2,17-6-4-3-5-7-17)24-22(28)20-19-15-16-14-18(16)21(19)27(25-20)9-8-26-10-12-29-13-11-26/h3-7,16,18H,8-15H2,1-2H3,(H,24,28)/t16-,18-/m1/s1
InChIKeyPNFLZQSSTUBFBH-SJLPKXTDSA-N
XLogP2.54
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4R)-9-(2,2-dimethylpropyl)-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720552
(2R,4R)-9-(oxan-4-ylmethyl)-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720553
(2R,4R)-9-[(4-fluorophenyl)methyl]-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720555
(2R,4R)-9-(2,4-difluorophenyl)-N-(2-methyl-1-morpholin-4-ylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720570
(2R,4R)-9-(2,5-difluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720578
(1aR,5aR)-2-(2,4-Difluoro-phenyl)-1a,2,5,5a-tetrahydro-1H-2,3-diaza-cyclopropa[a]pentalene-4-carboxylic Acid (2-Hydroxy-1,1-dimethyl-ethyl)-amide
CID 50915132
(1aR,5aR)-2-tert-butyl-1a,2,5,5a-tetrahydro-1H-2,3-diazacyclopropa[a]pentalene-4-carboxylic Acid (1-Methyl-1-phenylethyl)-amide
CID 86669644
(1aR,5aR)-2-isopropyl-1a,2,5,5a-tetrahydro-1H-2,3-diazacyclopropa[a]pentalene-4-carboxylic Acid (1-Methyl-1-phenylethyl)-amide
CID 86669647
(1aS,5aS)-2-(2,4-Difluoro-phenyl)-1a,2,5,5a-tetrahydro-1H-2,3-diaza-cyclopropa[a]pentalene-4-carboxylic Acid (Tetrahydro-pyran-4-ylmethyl)-amide
CID 86688570
(2R,4R)-9-[2-(oxan-4-yl)ethyl]-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720554
(2R,4R)-9-(2,4-difluorophenyl)-N-(oxan-4-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720568
(2R,4R)-9-(2,4-difluorophenyl)-N-(oxan-4-ylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 118720569

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-9-(2-morpholin-4-ylethyl)-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The IUPAC name of (2R,4R)-9-(2-morpholin-4-ylethyl)-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (CID 86669645) is (2R,4R)-9-(2-morpholin-4-ylethyl)-N-(2-phenylpropan-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)-9-(2-morpholin-4-ylethyl)-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The canonical SMILES for (2R,4R)-9-(2-morpholin-4-ylethyl)-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is CC(C)(NC(=O)c1nn(CCN2CCOCC2)c2c1C[C@H]1C[C@@H]21)c1ccccc1.
What is the InChIKey of (2R,4R)-9-(2-morpholin-4-ylethyl)-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The InChIKey is PNFLZQSSTUBFBH-SJLPKXTDSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-23(2,17-6-4-3-5-7-17)24-22(28)20-19-15-16-14-18(16)21(19)27(25-20)9-8-26-10-12-29-13-11-26/h3-7,16,18H,8-15H2,1-2H3,(H,24,28)/t16-,18-/m1/s1.
What are the key properties of (2R,4R)-9-(2-morpholin-4-ylethyl)-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
(2R,4R)-9-(2-morpholin-4-ylethyl)-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-9-(2-morpholin-4-ylethyl)-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is sourced from PubChem (CID 86669645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).