(4aS,5S)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5,7,8-hexahydro-2H-isoquinoline-7-carbonitrile

C17H18N2O2 — CID 135194728

IUPAC(4aS,5S)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5,7,8-hexahydro-2H-isoquinoline-7-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)CC2(c3ccccc3)C(=O)NCC[C@@H]12
InChIInChI=1S/C17H18N2O2/c1-11-14-7-8-19-16(21)17(14,9-12(10-18)15(11)20)13-5-3-2-4-6-13/h2-6,11-12,14H,7-9H2,1H3,(H,19,21)/t11-,12?,14-,17?/m0/s1
InChIKeyPTYQEXCPNNHUSM-NYYRHTKUSA-N
MW282.34 g/mol
LogP1.81
Rot. Bonds1

About (4aS,5S)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5,7,8-hexahydro-2H-isoquinoline-7-carbonitrile

(4aS,5S)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5,7,8-hexahydro-2H-isoquinoline-7-carbonitrile (PubChem CID 135194728) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is (4aS,5S)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5,7,8-hexahydro-2H-isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name(4aS,5S)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5,7,8-hexahydro-2H-isoquinoline-7-carbonitrile
PubChem CID135194728
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name(4aS,5S)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5,7,8-hexahydro-2H-isoquinoline-7-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)CC2(c3ccccc3)C(=O)NCC[C@@H]12
InChIInChI=1S/C17H18N2O2/c1-11-14-7-8-19-16(21)17(14,9-12(10-18)15(11)20)13-5-3-2-4-6-13/h2-6,11-12,14H,7-9H2,1H3,(H,19,21)/t11-,12?,14-,17?/m0/s1
InChIKeyPTYQEXCPNNHUSM-NYYRHTKUSA-N
XLogP1.81
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

(9aS)-6-methyl-7-oxo-9a-phenyl-3-pyrimidin-5-yl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile
CID 118257576
(6aS,7S,10aR)-7-methyl-8-oxo-10a-phenyl-2-pyrimidin-5-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
CID 175177130
(6S,9aR)-8-cyano-6-methyl-7-oxo-9a-phenyl-N-pyridin-3-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-2-carboxamide
CID 175183722
(5aS,6S,9aR)-6-methyl-7-oxo-9a-phenyl-3-(1-pyridin-4-ylpyrazol-4-yl)-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile
CID 175185929
(5aS,6S,9aR)-9a-(4-methoxyphenyl)-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile
CID 175183740
(6aS,7S,10aR)-2,7-dimethyl-8-oxo-4-(6-oxo-1H-pyridin-3-yl)-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
CID 175193571
(6aS,7S,10aR)-2-(5-bromo-2-hydroxyphenyl)-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
CID 175188875
(6aS,7S,10aS)-4-imidazo[1,2-a]pyridin-6-yl-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
CID 118291115
(4aS,8aS,9S)-9-methyl-4a-phenyl-4,6,7,8,8a,9-hexahydro-[1,2]oxazolo[5,4-g]isoquinolin-5-one
CID 146248597
methyl 3-[(5aR,6S,9aR)-8-cyano-6-methyl-7-oxo-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-9a-yl]benzoate
CID 118291769
(6aS,7S,10aS)-2,7-dimethyl-4-(4-morpholin-4-ylphenyl)-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
CID 118291982
methyl 4-[3-[(6aS,7S,10aS)-9-cyano-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-4-yl]phenyl]benzoate
CID 118291363

Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5,7,8-hexahydro-2H-isoquinoline-7-carbonitrile?
The IUPAC name of (4aS,5S)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5,7,8-hexahydro-2H-isoquinoline-7-carbonitrile (CID 135194728) is (4aS,5S)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5,7,8-hexahydro-2H-isoquinoline-7-carbonitrile.
What is the SMILES notation for (4aS,5S)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5,7,8-hexahydro-2H-isoquinoline-7-carbonitrile?
The canonical SMILES for (4aS,5S)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5,7,8-hexahydro-2H-isoquinoline-7-carbonitrile is C[C@@H]1C(=O)C(C#N)CC2(c3ccccc3)C(=O)NCC[C@@H]12.
What is the InChIKey of (4aS,5S)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5,7,8-hexahydro-2H-isoquinoline-7-carbonitrile?
The InChIKey is PTYQEXCPNNHUSM-NYYRHTKUSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-11-14-7-8-19-16(21)17(14,9-12(10-18)15(11)20)13-5-3-2-4-6-13/h2-6,11-12,14H,7-9H2,1H3,(H,19,21)/t11-,12?,14-,17?/m0/s1.
What are the key properties of (4aS,5S)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5,7,8-hexahydro-2H-isoquinoline-7-carbonitrile?
(4aS,5S)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5,7,8-hexahydro-2H-isoquinoline-7-carbonitrile has a molecular weight of 282.34 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5,7,8-hexahydro-2H-isoquinoline-7-carbonitrile is sourced from PubChem (CID 135194728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).