(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(pyrimidine-5-carbonyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile

C18H20N4O2 — CID 146237042

IUPAC(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(pyrimidine-5-carbonyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@@]2(C)CN(C(=O)c3cncnc3)CC[C@H]12
InChIInChI=1S/C18H20N4O2/c1-17(2)14-4-5-22(16(24)13-8-20-11-21-9-13)10-18(14,3)6-12(7-19)15(17)23/h6,8-9,11,14H,4-5,10H2,1-3H3/t14-,18+/m1/s1
InChIKeyFSHNHJAQEGEUBY-KDOFPFPSSA-N
MW324.38 g/mol
LogP2.00
Rot. Bonds1

About (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(pyrimidine-5-carbonyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile

(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(pyrimidine-5-carbonyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile (PubChem CID 146237042) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(pyrimidine-5-carbonyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile.

Molecular Properties

Compound Name(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(pyrimidine-5-carbonyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
PubChem CID146237042
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(pyrimidine-5-carbonyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@@]2(C)CN(C(=O)c3cncnc3)CC[C@H]12
InChIInChI=1S/C18H20N4O2/c1-17(2)14-4-5-22(16(24)13-8-20-11-21-9-13)10-18(14,3)6-12(7-19)15(17)23/h6,8-9,11,14H,4-5,10H2,1-3H3/t14-,18+/m1/s1
InChIKeyFSHNHJAQEGEUBY-KDOFPFPSSA-N
XLogP2.00
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4aR,8aS)-2-(cyclopropanecarbonyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187198
(8aR)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide
CID 135187767
(4aS,8aR)-7-cyano-N,5,5,8a-tetramethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-2-carboxamide
CID 146237103
(4aS,8aR)-2-[(2S)-2-fluoropropanoyl]-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187387
(4aR,8aS)-2-(2-methoxyacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187675
(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2,3,4,4a-tetrahydro-1H-isoquinoline-7-carbonitrile;(4aR,8aS)-2-(cyclohexanecarbonyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile;(4aS,8aR)-2-(cyclohexanecarbonyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 163873610
(4aS,8aS)-2-benzoyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one
CID 153279208
(4aR,7R,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile
CID 138660907
(4aR,8aS)-4,4,8a-trimethyl-3,7-dioxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
CID 138635101
(4aR,7S,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-7-pyridin-3-yl-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
CID 138660422
(3-hydroxy-3-methylazetidin-1-yl)-pyrimidin-5-ylmethanone
CID 102922159
(4aS,8aS)-2-(cyclopropanecarbonyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one
CID 153279278

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(pyrimidine-5-carbonyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile?
The IUPAC name of (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(pyrimidine-5-carbonyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile (CID 146237042) is (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(pyrimidine-5-carbonyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile.
What is the SMILES notation for (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(pyrimidine-5-carbonyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile?
The canonical SMILES for (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(pyrimidine-5-carbonyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile is CC1(C)C(=O)C(C#N)=C[C@@]2(C)CN(C(=O)c3cncnc3)CC[C@H]12.
What is the InChIKey of (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(pyrimidine-5-carbonyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile?
The InChIKey is FSHNHJAQEGEUBY-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-17(2)14-4-5-22(16(24)13-8-20-11-21-9-13)10-18(14,3)6-12(7-19)15(17)23/h6,8-9,11,14H,4-5,10H2,1-3H3/t14-,18+/m1/s1.
What are the key properties of (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(pyrimidine-5-carbonyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile?
(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(pyrimidine-5-carbonyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile has a molecular weight of 324.38 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(pyrimidine-5-carbonyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile is sourced from PubChem (CID 146237042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).