(4aR,5S,8aR)-4a-amino-5-methyl-2-[(2-methyl-4-pyridinyl)methyl]-1,6-dioxo-8a-phenyl-4,5-dihydro-3H-isoquinoline-7-carbonitrile

C24H24N4O2 — CID 135194947

IUPAC(4aR,5S,8aR)-4a-amino-5-methyl-2-[(2-methyl-4-pyridinyl)methyl]-1,6-dioxo-8a-phenyl-4,5-dihydro-3H-isoquinoline-7-carbonitrile
SMILESCc1cc(CN2CC[C@@]3(N)[C@H](C)C(=O)C(C#N)=C[C@]3(c3ccccc3)C2=O)ccn1
InChIInChI=1S/C24H24N4O2/c1-16-12-18(8-10-27-16)15-28-11-9-24(26)17(2)21(29)19(14-25)13-23(24,22(28)30)20-6-4-3-5-7-20/h3-8,10,12-13,17H,9,11,15,26H2,1-2H3/t17-,23+,24-/m1/s1
InChIKeyGTPNBSNLNPQJIH-GAZXMLTASA-N
MW400.48 g/mol
LogP2.43
Rot. Bonds3

About (4aR,5S,8aR)-4a-amino-5-methyl-2-[(2-methyl-4-pyridinyl)methyl]-1,6-dioxo-8a-phenyl-4,5-dihydro-3H-isoquinoline-7-carbonitrile

(4aR,5S,8aR)-4a-amino-5-methyl-2-[(2-methyl-4-pyridinyl)methyl]-1,6-dioxo-8a-phenyl-4,5-dihydro-3H-isoquinoline-7-carbonitrile (PubChem CID 135194947) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is (4aR,5S,8aR)-4a-amino-5-methyl-2-[(2-methyl-4-pyridinyl)methyl]-1,6-dioxo-8a-phenyl-4,5-dihydro-3H-isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name(4aR,5S,8aR)-4a-amino-5-methyl-2-[(2-methyl-4-pyridinyl)methyl]-1,6-dioxo-8a-phenyl-4,5-dihydro-3H-isoquinoline-7-carbonitrile
PubChem CID135194947
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name(4aR,5S,8aR)-4a-amino-5-methyl-2-[(2-methyl-4-pyridinyl)methyl]-1,6-dioxo-8a-phenyl-4,5-dihydro-3H-isoquinoline-7-carbonitrile
SMILESCc1cc(CN2CC[C@@]3(N)[C@H](C)C(=O)C(C#N)=C[C@]3(c3ccccc3)C2=O)ccn1
InChIInChI=1S/C24H24N4O2/c1-16-12-18(8-10-27-16)15-28-11-9-24(26)17(2)21(29)19(14-25)13-23(24,22(28)30)20-6-4-3-5-7-20/h3-8,10,12-13,17H,9,11,15,26H2,1-2H3/t17-,23+,24-/m1/s1
InChIKeyGTPNBSNLNPQJIH-GAZXMLTASA-N
XLogP2.43
TPSA100.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,5S,8aR)-4a-amino-5-methyl-2-[(2-methyl-4-pyridinyl)methyl]-1,6-dioxo-8a-phenyl-4,5-dihydro-3H-isoquinoline-7-carbonitrile with MolForge

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Related Compounds

2-[(4-fluorophenyl)methyl]-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile
CID 142397917
3-(2-methyl-2-phenylpropyl)-1-[(2-methyl-4-pyridinyl)methyl]imidazolidine-2,4-dione
CID 167776939
(4aS,5S,8aR)-2-(2,2-difluoroethyl)-5-methyl-1,6-dioxo-8a-phenyl-3,4,4a,5-tetrahydroisoquinoline-7-carbonitrile
CID 135188017
2-[(3-methylphenyl)methyl]-7-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-1-one
CID 118744004
2-[(3-methylphenyl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 131643293
(1S,6S,7R)-3-(2-methoxyethyl)-7-methyl-2,8-dioxo-1-phenyl-3-azabicyclo[4.4.1]undec-9-ene-9-carbonitrile
CID 163517478
3-[[(5S,9S)-9-methyl-1-oxo-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile
CID 97471707
(4aS,8aS)-2-ethyl-5,5-dimethyl-1,6-dioxo-8a-phenyl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile
CID 146248434
2-[(2-methyl-4-pyridinyl)methyl]benzonitrile
CID 166100145
(3S)-3-methyl-1-[(3-phenylphenyl)methyl]pyrrolidin-2-one
CID 97284261
2-benzyl-8-ethyl-2-azaspiro[4.5]decan-1-one
CID 126703053
9-(6-methylpyridine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 155876444

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,8aR)-4a-amino-5-methyl-2-[(2-methyl-4-pyridinyl)methyl]-1,6-dioxo-8a-phenyl-4,5-dihydro-3H-isoquinoline-7-carbonitrile?
The IUPAC name of (4aR,5S,8aR)-4a-amino-5-methyl-2-[(2-methyl-4-pyridinyl)methyl]-1,6-dioxo-8a-phenyl-4,5-dihydro-3H-isoquinoline-7-carbonitrile (CID 135194947) is (4aR,5S,8aR)-4a-amino-5-methyl-2-[(2-methyl-4-pyridinyl)methyl]-1,6-dioxo-8a-phenyl-4,5-dihydro-3H-isoquinoline-7-carbonitrile.
What is the SMILES notation for (4aR,5S,8aR)-4a-amino-5-methyl-2-[(2-methyl-4-pyridinyl)methyl]-1,6-dioxo-8a-phenyl-4,5-dihydro-3H-isoquinoline-7-carbonitrile?
The canonical SMILES for (4aR,5S,8aR)-4a-amino-5-methyl-2-[(2-methyl-4-pyridinyl)methyl]-1,6-dioxo-8a-phenyl-4,5-dihydro-3H-isoquinoline-7-carbonitrile is Cc1cc(CN2CC[C@@]3(N)[C@H](C)C(=O)C(C#N)=C[C@]3(c3ccccc3)C2=O)ccn1.
What is the InChIKey of (4aR,5S,8aR)-4a-amino-5-methyl-2-[(2-methyl-4-pyridinyl)methyl]-1,6-dioxo-8a-phenyl-4,5-dihydro-3H-isoquinoline-7-carbonitrile?
The InChIKey is GTPNBSNLNPQJIH-GAZXMLTASA-N. The full InChI is InChI=1S/C24H24N4O2/c1-16-12-18(8-10-27-16)15-28-11-9-24(26)17(2)21(29)19(14-25)13-23(24,22(28)30)20-6-4-3-5-7-20/h3-8,10,12-13,17H,9,11,15,26H2,1-2H3/t17-,23+,24-/m1/s1.
What are the key properties of (4aR,5S,8aR)-4a-amino-5-methyl-2-[(2-methyl-4-pyridinyl)methyl]-1,6-dioxo-8a-phenyl-4,5-dihydro-3H-isoquinoline-7-carbonitrile?
(4aR,5S,8aR)-4a-amino-5-methyl-2-[(2-methyl-4-pyridinyl)methyl]-1,6-dioxo-8a-phenyl-4,5-dihydro-3H-isoquinoline-7-carbonitrile has a molecular weight of 400.48 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,8aR)-4a-amino-5-methyl-2-[(2-methyl-4-pyridinyl)methyl]-1,6-dioxo-8a-phenyl-4,5-dihydro-3H-isoquinoline-7-carbonitrile is sourced from PubChem (CID 135194947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).