4-[(3aR,4S,7R,7aS)-4-[3-(6-amino-2-methylpyrimidin-4-yl)propyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

C28H27N5O3 — CID 142266791

IUPAC4-[(3aR,4S,7R,7aS)-4-[3-(6-amino-2-methylpyrimidin-4-yl)propyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESCc1nc(N)cc(CCC[C@@]23CC[C@@](C)(O2)[C@H]2C(=O)N(c4ccc(C#N)c5ccccc45)C(=O)[C@H]23)n1
InChIInChI=1S/C28H27N5O3/c1-16-31-18(14-22(30)32-16)6-5-11-28-13-12-27(2,36-28)23-24(28)26(35)33(25(23)34)21-10-9-17(15-29)19-7-3-4-8-20(19)21/h3-4,7-10,14,23-24H,5-6,11-13H2,1-2H3,(H2,30,31,32)/t23-,24+,27-,28+/m1/s1
InChIKeyOBPWPLJGABQISN-CUFBHMEESA-N
MW481.56 g/mol
LogP3.84
Rot. Bonds5

About 4-[(3aR,4S,7R,7aS)-4-[3-(6-amino-2-methylpyrimidin-4-yl)propyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

4-[(3aR,4S,7R,7aS)-4-[3-(6-amino-2-methylpyrimidin-4-yl)propyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (PubChem CID 142266791) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is 4-[(3aR,4S,7R,7aS)-4-[3-(6-amino-2-methylpyrimidin-4-yl)propyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(3aR,4S,7R,7aS)-4-[3-(6-amino-2-methylpyrimidin-4-yl)propyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
PubChem CID142266791
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC Name4-[(3aR,4S,7R,7aS)-4-[3-(6-amino-2-methylpyrimidin-4-yl)propyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESCc1nc(N)cc(CCC[C@@]23CC[C@@](C)(O2)[C@H]2C(=O)N(c4ccc(C#N)c5ccccc45)C(=O)[C@H]23)n1
InChIInChI=1S/C28H27N5O3/c1-16-31-18(14-22(30)32-16)6-5-11-28-13-12-27(2,36-28)23-24(28)26(35)33(25(23)34)21-10-9-17(15-29)19-7-3-4-8-20(19)21/h3-4,7-10,14,23-24H,5-6,11-13H2,1-2H3,(H2,30,31,32)/t23-,24+,27-,28+/m1/s1
InChIKeyOBPWPLJGABQISN-CUFBHMEESA-N
XLogP3.84
TPSA122.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(3aR,4S,7R,7aS)-4-[3-(6-amino-2-methylpyrimidin-4-yl)propyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile with MolForge

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Related Compounds

4-[(3aR,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]butanoic acid
CID 68544335
2-[(3aS,7aR)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl acetate
CID 173091634
4-[(3aS,4S,7S,7aR)-4-[2-(2,3-dimethylphenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 68906763
4-[(3aR)-4-[(E)-3-(4-cyanophenyl)prop-2-enyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 163487065
4-[(3aR,7aS)-4-(1,3-benzoxazol-2-ylmethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 70917478
4-[(3aS,4S,7S,7aR)-4-[2-[(6-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 68541066
4-[(3aS,4R,7R,7aR)-4-methyl-1,3-dioxo-7-[2-[(2-phenyl-3,4-dihydropyrazol-5-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 70917571
4-[(3aS,7aR)-4-methyl-7-[2-[(6-nitro-1H-indazol-3-yl)oxy]ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 71046087
4-[(3aR,4S,7S,7aS)-4-methyl-1,3-dioxo-7-[2-[(3-oxo-1-benzofuran-6-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 68542972
5-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 142267027
4-[(3aS,7aR)-7-[3-(4-cyanophenyl)propyl]-4,7a-dimethyl-1,3-dioxo-5,6-dihydro-3aH-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 70917530
2-[4-[2-[4-(3-hydroxypropyl)phenoxy]ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 22292576

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,4S,7R,7aS)-4-[3-(6-amino-2-methylpyrimidin-4-yl)propyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(3aR,4S,7R,7aS)-4-[3-(6-amino-2-methylpyrimidin-4-yl)propyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (CID 142266791) is 4-[(3aR,4S,7R,7aS)-4-[3-(6-amino-2-methylpyrimidin-4-yl)propyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(3aR,4S,7R,7aS)-4-[3-(6-amino-2-methylpyrimidin-4-yl)propyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(3aR,4S,7R,7aS)-4-[3-(6-amino-2-methylpyrimidin-4-yl)propyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is Cc1nc(N)cc(CCC[C@@]23CC[C@@](C)(O2)[C@H]2C(=O)N(c4ccc(C#N)c5ccccc45)C(=O)[C@H]23)n1.
What is the InChIKey of 4-[(3aR,4S,7R,7aS)-4-[3-(6-amino-2-methylpyrimidin-4-yl)propyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The InChIKey is OBPWPLJGABQISN-CUFBHMEESA-N. The full InChI is InChI=1S/C28H27N5O3/c1-16-31-18(14-22(30)32-16)6-5-11-28-13-12-27(2,36-28)23-24(28)26(35)33(25(23)34)21-10-9-17(15-29)19-7-3-4-8-20(19)21/h3-4,7-10,14,23-24H,5-6,11-13H2,1-2H3,(H2,30,31,32)/t23-,24+,27-,28+/m1/s1.
What are the key properties of 4-[(3aR,4S,7R,7aS)-4-[3-(6-amino-2-methylpyrimidin-4-yl)propyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
4-[(3aR,4S,7R,7aS)-4-[3-(6-amino-2-methylpyrimidin-4-yl)propyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile has a molecular weight of 481.56 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,4S,7R,7aS)-4-[3-(6-amino-2-methylpyrimidin-4-yl)propyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 142266791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).