(4R)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile

C21H15N3O5 — CID 40551732

IUPAC(4R)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
SMILESCOc1cc([C@@H]2C(C#N)=C(N)Oc3c2c(=O)[nH]c2ccccc32)cc2c1OCO2
InChIInChI=1S/C21H15N3O5/c1-26-14-6-10(7-15-19(14)28-9-27-15)16-12(8-22)20(23)29-18-11-4-2-3-5-13(11)24-21(25)17(16)18/h2-7,16H,9,23H2,1H3,(H,24,25)/t16-/m1/s1
InChIKeyUHDDNZRGHLQJII-MRXNPFEDSA-N
MW389.37 g/mol
LogP2.48
Rot. Bonds2

About (4R)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile

(4R)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile (PubChem CID 40551732) has the molecular formula C21H15N3O5 and a molecular weight of 389.37 g/mol. Its IUPAC name is (4R)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
PubChem CID40551732
Molecular FormulaC21H15N3O5
Molecular Weight389.37 g/mol
Exact Mass389.10
IUPAC Name(4R)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
SMILESCOc1cc([C@@H]2C(C#N)=C(N)Oc3c2c(=O)[nH]c2ccccc32)cc2c1OCO2
InChIInChI=1S/C21H15N3O5/c1-26-14-6-10(7-15-19(14)28-9-27-15)16-12(8-22)20(23)29-18-11-4-2-3-5-13(11)24-21(25)17(16)18/h2-7,16H,9,23H2,1H3,(H,24,25)/t16-/m1/s1
InChIKeyUHDDNZRGHLQJII-MRXNPFEDSA-N
XLogP2.48
TPSA119.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 69083077
(4S)-2-amino-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 7555617
(4R)-2-amino-4-(2-methoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 7556269
(4R)-2-amino-4-(3-methoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 7306558
(4S)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1089665
2-amino-4-(4-chlorophenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 3898306
2-amino-4-(3-ethoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 17067554
(4S)-2-amino-5-oxo-4-thiophen-3-yl-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 671892
(4S)-4-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-4,6-dihydro-3H-pyrano[3,2-c]quinoline-2,5-dione
CID 51688966
(4S)-2-amino-4-(3-methylthiophen-2-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 27518134
methyl 2-[6-amino-5-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 42647519
ethyl (4S)-2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate
CID 40963682

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile (CID 40551732) is (4R)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile is COc1cc([C@@H]2C(C#N)=C(N)Oc3c2c(=O)[nH]c2ccccc32)cc2c1OCO2.
What is the InChIKey of (4R)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile?
The InChIKey is UHDDNZRGHLQJII-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H15N3O5/c1-26-14-6-10(7-15-19(14)28-9-27-15)16-12(8-22)20(23)29-18-11-4-2-3-5-13(11)24-21(25)17(16)18/h2-7,16H,9,23H2,1H3,(H,24,25)/t16-/m1/s1.
What are the key properties of (4R)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile?
(4R)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile has a molecular weight of 389.37 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile is sourced from PubChem (CID 40551732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).