(4aR,5R,8aS)-7-isocyano-5-methyl-8a-phenyl-2-pyrimidin-4-yl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione

C21H18N4O2 — CID 153279260

IUPAC(4aR,5R,8aS)-7-isocyano-5-methyl-8a-phenyl-2-pyrimidin-4-yl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione
SMILES[C-]#[N+]C1=C[C@@]2(c3ccccc3)C(=O)N(c3ccncn3)CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C21H18N4O2/c1-14-16-9-11-25(18-8-10-23-13-24-18)20(27)21(16,12-17(22-2)19(14)26)15-6-4-3-5-7-15/h3-8,10,12-14,16H,9,11H2,1H3/t14-,16-,21+/m1/s1
InChIKeyQLGSNSPIDNSGLP-NVAPDCRFSA-N
MW358.40 g/mol
LogP2.79
Rot. Bonds2

About (4aR,5R,8aS)-7-isocyano-5-methyl-8a-phenyl-2-pyrimidin-4-yl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione

(4aR,5R,8aS)-7-isocyano-5-methyl-8a-phenyl-2-pyrimidin-4-yl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione (PubChem CID 153279260) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is (4aR,5R,8aS)-7-isocyano-5-methyl-8a-phenyl-2-pyrimidin-4-yl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione.

Molecular Properties

Compound Name(4aR,5R,8aS)-7-isocyano-5-methyl-8a-phenyl-2-pyrimidin-4-yl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione
PubChem CID153279260
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name(4aR,5R,8aS)-7-isocyano-5-methyl-8a-phenyl-2-pyrimidin-4-yl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione
SMILES[C-]#[N+]C1=C[C@@]2(c3ccccc3)C(=O)N(c3ccncn3)CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C21H18N4O2/c1-14-16-9-11-25(18-8-10-23-13-24-18)20(27)21(16,12-17(22-2)19(14)26)15-6-4-3-5-7-15/h3-8,10,12-14,16H,9,11H2,1H3/t14-,16-,21+/m1/s1
InChIKeyQLGSNSPIDNSGLP-NVAPDCRFSA-N
XLogP2.79
TPSA67.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (4aR,5R,8aS)-7-isocyano-5-methyl-8a-phenyl-2-pyrimidin-4-yl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione with MolForge

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Related Compounds

(4aS,5S,8aR)-2-[(2-fluorophenyl)methyl]-7-isocyano-5-methyl-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione
CID 153279186
(8aS)-2-cyclopropyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione
CID 153279138
(4aS,5S,8aR)-2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile
CID 135188017
(8aR)-2-cyclobutyl-7-isocyano-5,5-dimethyl-8a-phenyl-3H-isoquinoline-1,6-dione
CID 153279244
bis((5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one);(5aR,6R,9aS)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;ethane;N-methylhydroxylamine
CID 158451561
(8aR)-7-isocyano-5,5-dimethyl-2-(1-methylpyrazol-3-yl)-8a-phenyl-3H-isoquinoline-1,6-dione
CID 153279165
(5aR,6R,9aS)-2-(4-chlorophenyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
CID 156685420
(4aS,5S,7Z,8aS)-7-(hydroxymethylidene)-2-(2-methoxyethyl)-5-methyl-8a-phenyl-4,4a,5,8-tetrahydro-3H-isoquinoline-1,6-dione
CID 146248650
(8aS)-7-isocyano-5,5-dimethyl-2-(1-methylpyrazol-4-yl)-8a-phenyl-3H-isoquinoline-1,6-dione
CID 153279072
(9aR)-2,6-dimethyl-7-oxo-3,9a-diphenyl-3,3a,4,5,5a,6-hexahydrobenzo[g]indazole-8-carbonitrile
CID 118257561
(3R,3aR,5aS,6S,9aR)-2,6-dimethyl-7-oxo-3,9a-diphenyl-3,3a,4,5,5a,6-hexahydrobenzo[g]indazole-8-carbonitrile
CID 118291012
(5aS,6S,9aR)-1,6-dimethyl-7-oxo-9a-phenyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 118291735

Frequently Asked Questions

What is the IUPAC name of (4aR,5R,8aS)-7-isocyano-5-methyl-8a-phenyl-2-pyrimidin-4-yl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione?
The IUPAC name of (4aR,5R,8aS)-7-isocyano-5-methyl-8a-phenyl-2-pyrimidin-4-yl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione (CID 153279260) is (4aR,5R,8aS)-7-isocyano-5-methyl-8a-phenyl-2-pyrimidin-4-yl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione.
What is the SMILES notation for (4aR,5R,8aS)-7-isocyano-5-methyl-8a-phenyl-2-pyrimidin-4-yl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione?
The canonical SMILES for (4aR,5R,8aS)-7-isocyano-5-methyl-8a-phenyl-2-pyrimidin-4-yl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione is [C-]#[N+]C1=C[C@@]2(c3ccccc3)C(=O)N(c3ccncn3)CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of (4aR,5R,8aS)-7-isocyano-5-methyl-8a-phenyl-2-pyrimidin-4-yl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione?
The InChIKey is QLGSNSPIDNSGLP-NVAPDCRFSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-14-16-9-11-25(18-8-10-23-13-24-18)20(27)21(16,12-17(22-2)19(14)26)15-6-4-3-5-7-15/h3-8,10,12-14,16H,9,11H2,1H3/t14-,16-,21+/m1/s1.
What are the key properties of (4aR,5R,8aS)-7-isocyano-5-methyl-8a-phenyl-2-pyrimidin-4-yl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione?
(4aR,5R,8aS)-7-isocyano-5-methyl-8a-phenyl-2-pyrimidin-4-yl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione has a molecular weight of 358.40 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,8aS)-7-isocyano-5-methyl-8a-phenyl-2-pyrimidin-4-yl-3,4,4a,5-tetrahydroisoquinoline-1,6-dione is sourced from PubChem (CID 153279260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).