(4R)-2-amino-4-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile

C24H18N2O5 — CID 51603576

IUPAC(4R)-2-amino-4-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
SMILESC[C@@H](Cc1ccc2c(c1)OCO2)[C@@H]1C(C#N)=C(N)OC2=C1C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H18N2O5/c1-12(8-13-6-7-17-18(9-13)30-11-29-17)19-16(10-25)24(26)31-23-20(19)21(27)14-4-2-3-5-15(14)22(23)28/h2-7,9,12,19H,8,11,26H2,1H3/t12-,19+/m0/s1
InChIKeyBEZSWWFGVBWAEZ-HXPMCKFVSA-N
MW414.42 g/mol
LogP3.27
Rot. Bonds3

About (4R)-2-amino-4-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile

(4R)-2-amino-4-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile (PubChem CID 51603576) has the molecular formula C24H18N2O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is (4R)-2-amino-4-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
PubChem CID51603576
Molecular FormulaC24H18N2O5
Molecular Weight414.42 g/mol
Exact Mass414.12
IUPAC Name(4R)-2-amino-4-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
SMILESC[C@@H](Cc1ccc2c(c1)OCO2)[C@@H]1C(C#N)=C(N)OC2=C1C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H18N2O5/c1-12(8-13-6-7-17-18(9-13)30-11-29-17)19-16(10-25)24(26)31-23-20(19)21(27)14-4-2-3-5-15(14)22(23)28/h2-7,9,12,19H,8,11,26H2,1H3/t12-,19+/m0/s1
InChIKeyBEZSWWFGVBWAEZ-HXPMCKFVSA-N
XLogP3.27
TPSA111.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze (4R)-2-amino-4-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

(4S)-2-amino-4-methyl-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 28611998
(4R)-2-amino-4-methyl-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 51603575
(4S)-2-amino-4-(4-methylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 28611929
(4R)-2-amino-4-(4-methylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 92652790
(2S)-4-amino-2-[(2R)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 135930034
2-amino-4-(2-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 102301020
propan-2-yl (4R)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 7125406
(4S)-2-amino-4-(4-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 7353433
(4R)-2-amino-4-(4-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 7353432
(4R)-2-amino-4-(4-methylsulfanylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 92652799
2-amino-4-(2-methoxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 2844703
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 42325917

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile (CID 51603576) is (4R)-2-amino-4-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile is C[C@@H](Cc1ccc2c(c1)OCO2)[C@@H]1C(C#N)=C(N)OC2=C1C(=O)c1ccccc1C2=O.
What is the InChIKey of (4R)-2-amino-4-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile?
The InChIKey is BEZSWWFGVBWAEZ-HXPMCKFVSA-N. The full InChI is InChI=1S/C24H18N2O5/c1-12(8-13-6-7-17-18(9-13)30-11-29-17)19-16(10-25)24(26)31-23-20(19)21(27)14-4-2-3-5-15(14)22(23)28/h2-7,9,12,19H,8,11,26H2,1H3/t12-,19+/m0/s1.
What are the key properties of (4R)-2-amino-4-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile?
(4R)-2-amino-4-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile has a molecular weight of 414.42 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile is sourced from PubChem (CID 51603576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).