(8S)-6-amino-8-(3,4-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile

C19H16N2O5 — CID 7014590

IUPAC(8S)-6-amino-8-(3,4-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILESCOc1ccc([C@@H]2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc1OC
InChIInChI=1S/C19H16N2O5/c1-22-13-4-3-10(5-15(13)23-2)18-11-6-16-17(25-9-24-16)7-14(11)26-19(21)12(18)8-20/h3-7,18H,9,21H2,1-2H3/t18-/m0/s1
InChIKeyPWSKEUUVCYKBSQ-SFHVURJKSA-N
MW352.35 g/mol
LogP2.65
Rot. Bonds3

About (8S)-6-amino-8-(3,4-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile

(8S)-6-amino-8-(3,4-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (PubChem CID 7014590) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is (8S)-6-amino-8-(3,4-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.

Molecular Properties

Compound Name(8S)-6-amino-8-(3,4-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
PubChem CID7014590
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name(8S)-6-amino-8-(3,4-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILESCOc1ccc([C@@H]2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc1OC
InChIInChI=1S/C19H16N2O5/c1-22-13-4-3-10(5-15(13)23-2)18-11-6-16-17(25-9-24-16)7-14(11)26-19(21)12(18)8-20/h3-7,18H,9,21H2,1-2H3/t18-/m0/s1
InChIKeyPWSKEUUVCYKBSQ-SFHVURJKSA-N
XLogP2.65
TPSA95.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-amino-8-(3-methoxy-4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 3153295
6-amino-8-(4-methoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 2941798
(8R)-6-amino-8-(2,5-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 7014603
(8S)-6-amino-8-(3-ethoxy-4-hydroxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 51983901
(8S)-6-amino-8-(4-chlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 752464
(8S)-6-amino-8-phenyl-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 51973770
(8R)-6-amino-8-(4-propan-2-ylphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 752469
6-amino-8-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 4530058
(4S)-2-amino-7-(diethylamino)-4-(3,4-dimethoxyphenyl)-4H-chromene-3-carbonitrile
CID 95167191
6-amino-8-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 3711479
(8R)-6-amino-8-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126105054
(8S)-6-amino-8-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126106211

Frequently Asked Questions

What is the IUPAC name of (8S)-6-amino-8-(3,4-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The IUPAC name of (8S)-6-amino-8-(3,4-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (CID 7014590) is (8S)-6-amino-8-(3,4-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.
What is the SMILES notation for (8S)-6-amino-8-(3,4-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The canonical SMILES for (8S)-6-amino-8-(3,4-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is COc1ccc([C@@H]2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc1OC.
What is the InChIKey of (8S)-6-amino-8-(3,4-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The InChIKey is PWSKEUUVCYKBSQ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-22-13-4-3-10(5-15(13)23-2)18-11-6-16-17(25-9-24-16)7-14(11)26-19(21)12(18)8-20/h3-7,18H,9,21H2,1-2H3/t18-/m0/s1.
What are the key properties of (8S)-6-amino-8-(3,4-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
(8S)-6-amino-8-(3,4-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile has a molecular weight of 352.35 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-6-amino-8-(3,4-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is sourced from PubChem (CID 7014590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).