(8R)-6-amino-8-[4-(naphthalen-1-ylmethoxy)phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile

C28H20N2O4 — CID 126112913

IUPAC(8R)-6-amino-8-[4-(naphthalen-1-ylmethoxy)phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILESN#CC1=C(N)Oc2cc3c(cc2[C@H]1c1ccc(OCc2cccc4ccccc24)cc1)OCO3
InChIInChI=1S/C28H20N2O4/c29-14-23-27(22-12-25-26(33-16-32-25)13-24(22)34-28(23)30)18-8-10-20(11-9-18)31-15-19-6-3-5-17-4-1-2-7-21(17)19/h1-13,27H,15-16,30H2/t27-/m1/s1
InChIKeyODESYYNPIDHPOG-HHHXNRCGSA-N
MW448.48 g/mol
LogP5.37
Rot. Bonds4

About (8R)-6-amino-8-[4-(naphthalen-1-ylmethoxy)phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile

(8R)-6-amino-8-[4-(naphthalen-1-ylmethoxy)phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (PubChem CID 126112913) has the molecular formula C28H20N2O4 and a molecular weight of 448.48 g/mol. Its IUPAC name is (8R)-6-amino-8-[4-(naphthalen-1-ylmethoxy)phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.

Molecular Properties

Compound Name(8R)-6-amino-8-[4-(naphthalen-1-ylmethoxy)phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
PubChem CID126112913
Molecular FormulaC28H20N2O4
Molecular Weight448.48 g/mol
Exact Mass448.14
IUPAC Name(8R)-6-amino-8-[4-(naphthalen-1-ylmethoxy)phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILESN#CC1=C(N)Oc2cc3c(cc2[C@H]1c1ccc(OCc2cccc4ccccc24)cc1)OCO3
InChIInChI=1S/C28H20N2O4/c29-14-23-27(22-12-25-26(33-16-32-25)13-24(22)34-28(23)30)18-8-10-20(11-9-18)31-15-19-6-3-5-17-4-1-2-7-21(17)19/h1-13,27H,15-16,30H2/t27-/m1/s1
InChIKeyODESYYNPIDHPOG-HHHXNRCGSA-N
XLogP5.37
TPSA86.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.48
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(8S)-6-amino-8-(4-phenylmethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126101606
6-amino-8-[4-[(4-methylphenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 3577502
6-amino-8-[4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 3282898
6-amino-8-(4-methoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 2941798
6-amino-8-naphthalen-1-yl-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 3153308
(8S)-6-amino-8-phenyl-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 51973770
(8R)-6-amino-8-[3,5-dibromo-4-[(2-cyanophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 1005902
(8S)-6-amino-8-(4-chlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 752464
(8S)-6-amino-8-[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126102167
(8S)-6-amino-8-[3-chloro-4-[(2-cyanophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 1005589
(4S)-2-amino-4-[4-[(2-chlorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 1312537
[2-amino-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-naphthalen-1-ylacetate
CID 19126106

Frequently Asked Questions

What is the IUPAC name of (8R)-6-amino-8-[4-(naphthalen-1-ylmethoxy)phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The IUPAC name of (8R)-6-amino-8-[4-(naphthalen-1-ylmethoxy)phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (CID 126112913) is (8R)-6-amino-8-[4-(naphthalen-1-ylmethoxy)phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.
What is the SMILES notation for (8R)-6-amino-8-[4-(naphthalen-1-ylmethoxy)phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The canonical SMILES for (8R)-6-amino-8-[4-(naphthalen-1-ylmethoxy)phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is N#CC1=C(N)Oc2cc3c(cc2[C@H]1c1ccc(OCc2cccc4ccccc24)cc1)OCO3.
What is the InChIKey of (8R)-6-amino-8-[4-(naphthalen-1-ylmethoxy)phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The InChIKey is ODESYYNPIDHPOG-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H20N2O4/c29-14-23-27(22-12-25-26(33-16-32-25)13-24(22)34-28(23)30)18-8-10-20(11-9-18)31-15-19-6-3-5-17-4-1-2-7-21(17)19/h1-13,27H,15-16,30H2/t27-/m1/s1.
What are the key properties of (8R)-6-amino-8-[4-(naphthalen-1-ylmethoxy)phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
(8R)-6-amino-8-[4-(naphthalen-1-ylmethoxy)phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile has a molecular weight of 448.48 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-6-amino-8-[4-(naphthalen-1-ylmethoxy)phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is sourced from PubChem (CID 126112913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).