(4R)-2-amino-8-methoxy-5-oxo-4-(3-propan-2-yloxyphenyl)-4H-pyrano[2,3-b]chromene-3-carbonitrile

C23H20N2O5 — CID 1261478

IUPAC(4R)-2-amino-8-methoxy-5-oxo-4-(3-propan-2-yloxyphenyl)-4H-pyrano[2,3-b]chromene-3-carbonitrile
SMILESCOc1ccc2c(=O)c3c(oc2c1)OC(N)=C(C#N)[C@H]3c1cccc(OC(C)C)c1
InChIInChI=1S/C23H20N2O5/c1-12(2)28-15-6-4-5-13(9-15)19-17(11-24)22(25)30-23-20(19)21(26)16-8-7-14(27-3)10-18(16)29-23/h4-10,12,19H,25H2,1-3H3/t19-/m1/s1
InChIKeyKIKAPSREKDLGKW-LJQANCHMSA-N
MW404.42 g/mol
LogP3.81
Rot. Bonds4

About (4R)-2-amino-8-methoxy-5-oxo-4-(3-propan-2-yloxyphenyl)-4H-pyrano[2,3-b]chromene-3-carbonitrile

(4R)-2-amino-8-methoxy-5-oxo-4-(3-propan-2-yloxyphenyl)-4H-pyrano[2,3-b]chromene-3-carbonitrile (PubChem CID 1261478) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is (4R)-2-amino-8-methoxy-5-oxo-4-(3-propan-2-yloxyphenyl)-4H-pyrano[2,3-b]chromene-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-8-methoxy-5-oxo-4-(3-propan-2-yloxyphenyl)-4H-pyrano[2,3-b]chromene-3-carbonitrile
PubChem CID1261478
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name(4R)-2-amino-8-methoxy-5-oxo-4-(3-propan-2-yloxyphenyl)-4H-pyrano[2,3-b]chromene-3-carbonitrile
SMILESCOc1ccc2c(=O)c3c(oc2c1)OC(N)=C(C#N)[C@H]3c1cccc(OC(C)C)c1
InChIInChI=1S/C23H20N2O5/c1-12(2)28-15-6-4-5-13(9-15)19-17(11-24)22(25)30-23-20(19)21(26)16-8-7-14(27-3)10-18(16)29-23/h4-10,12,19H,25H2,1-3H3/t19-/m1/s1
InChIKeyKIKAPSREKDLGKW-LJQANCHMSA-N
XLogP3.81
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[2,3-b]chromene-3-carbonitrile
CID 722148
(4S)-2-amino-4-(3-chlorophenyl)-5-oxo-4H-pyrano[2,3-b]chromene-3-carbonitrile
CID 1261430
2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815055
(4S)-2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 689723
ethyl (4R)-6-amino-5-cyano-4-(3-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 914620
2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[2,3-b]chromene-3-carbonitrile
CID 4060700
2-amino-4-(3-methoxyphenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4885778
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate
CID 19120992
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19120952
2-amino-4-(4-bromophenyl)-8-methoxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 146595442
(4S)-2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-pyrano[2,3-b]chromene-3-carbonitrile
CID 1258765
(4R)-2-amino-4-(3-methoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 7306558

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-8-methoxy-5-oxo-4-(3-propan-2-yloxyphenyl)-4H-pyrano[2,3-b]chromene-3-carbonitrile?
The IUPAC name of (4R)-2-amino-8-methoxy-5-oxo-4-(3-propan-2-yloxyphenyl)-4H-pyrano[2,3-b]chromene-3-carbonitrile (CID 1261478) is (4R)-2-amino-8-methoxy-5-oxo-4-(3-propan-2-yloxyphenyl)-4H-pyrano[2,3-b]chromene-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-8-methoxy-5-oxo-4-(3-propan-2-yloxyphenyl)-4H-pyrano[2,3-b]chromene-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-8-methoxy-5-oxo-4-(3-propan-2-yloxyphenyl)-4H-pyrano[2,3-b]chromene-3-carbonitrile is COc1ccc2c(=O)c3c(oc2c1)OC(N)=C(C#N)[C@H]3c1cccc(OC(C)C)c1.
What is the InChIKey of (4R)-2-amino-8-methoxy-5-oxo-4-(3-propan-2-yloxyphenyl)-4H-pyrano[2,3-b]chromene-3-carbonitrile?
The InChIKey is KIKAPSREKDLGKW-LJQANCHMSA-N. The full InChI is InChI=1S/C23H20N2O5/c1-12(2)28-15-6-4-5-13(9-15)19-17(11-24)22(25)30-23-20(19)21(26)16-8-7-14(27-3)10-18(16)29-23/h4-10,12,19H,25H2,1-3H3/t19-/m1/s1.
What are the key properties of (4R)-2-amino-8-methoxy-5-oxo-4-(3-propan-2-yloxyphenyl)-4H-pyrano[2,3-b]chromene-3-carbonitrile?
(4R)-2-amino-8-methoxy-5-oxo-4-(3-propan-2-yloxyphenyl)-4H-pyrano[2,3-b]chromene-3-carbonitrile has a molecular weight of 404.42 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-8-methoxy-5-oxo-4-(3-propan-2-yloxyphenyl)-4H-pyrano[2,3-b]chromene-3-carbonitrile is sourced from PubChem (CID 1261478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).