2-amino-6-[2-(3,4-dihydroxyphenyl)ethyl]-7-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile

C27H27N3O4 — CID 4897963

IUPAC2-amino-6-[2-(3,4-dihydroxyphenyl)ethyl]-7-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCc1cc2c(c(=O)n1CCc1ccc(O)c(O)c1)C(c1ccc(C(C)C)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C27H27N3O4/c1-15(2)18-5-7-19(8-6-18)24-20(14-28)26(29)34-23-12-16(3)30(27(33)25(23)24)11-10-17-4-9-21(31)22(32)13-17/h4-9,12-13,15,24,31-32H,10-11,29H2,1-3H3
InChIKeyPKGVCLIUYZORAU-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.15
Rot. Bonds5

About 2-amino-6-[2-(3,4-dihydroxyphenyl)ethyl]-7-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile

2-amino-6-[2-(3,4-dihydroxyphenyl)ethyl]-7-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 4897963) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-amino-6-[2-(3,4-dihydroxyphenyl)ethyl]-7-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-[2-(3,4-dihydroxyphenyl)ethyl]-7-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
PubChem CID4897963
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name2-amino-6-[2-(3,4-dihydroxyphenyl)ethyl]-7-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCc1cc2c(c(=O)n1CCc1ccc(O)c(O)c1)C(c1ccc(C(C)C)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C27H27N3O4/c1-15(2)18-5-7-19(8-6-18)24-20(14-28)26(29)34-23-12-16(3)30(27(33)25(23)24)11-10-17-4-9-21(31)22(32)13-17/h4-9,12-13,15,24,31-32H,10-11,29H2,1-3H3
InChIKeyPKGVCLIUYZORAU-UHFFFAOYSA-N
XLogP4.15
TPSA121.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-[2-(3,4-dihydroxyphenyl)ethyl]-7-methyl-5-oxo-4-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4888159
2-amino-4-(4-methoxyphenyl)-7-methyl-5-oxo-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 2754014
2-amino-4-(3,4-dichlorophenyl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 3758486
2-amino-6-(2-hydroxyethyl)-7-methyl-5-oxo-4-pyridin-4-yl-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 23475544
2-amino-4-(3-methoxyphenyl)-6-[2-(4-methoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4896461
2-amino-6-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 3773637
2-amino-4-(4-bromophenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4895031
3-[(4S)-2-amino-3-cyano-7-methyl-5-oxo-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridin-4-yl]-N-hydroxybenzeneamine oxide
CID 163116543
2-amino-4-(2,4-dimethoxyphenyl)-6-[2-(4-methoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4890601
2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-4-(3-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 5175737
2-amino-6-[3-(diethylamino)propyl]-7-methyl-5-oxo-4-phenyl-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 661945
4-[(4R)-2-amino-6-benzyl-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl]-N-hydroxybenzeneamine oxide
CID 163152384

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-(3,4-dihydroxyphenyl)ethyl]-7-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-6-[2-(3,4-dihydroxyphenyl)ethyl]-7-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 4897963) is 2-amino-6-[2-(3,4-dihydroxyphenyl)ethyl]-7-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-6-[2-(3,4-dihydroxyphenyl)ethyl]-7-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-6-[2-(3,4-dihydroxyphenyl)ethyl]-7-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile is Cc1cc2c(c(=O)n1CCc1ccc(O)c(O)c1)C(c1ccc(C(C)C)cc1)C(C#N)=C(N)O2.
What is the InChIKey of 2-amino-6-[2-(3,4-dihydroxyphenyl)ethyl]-7-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The InChIKey is PKGVCLIUYZORAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-15(2)18-5-7-19(8-6-18)24-20(14-28)26(29)34-23-12-16(3)30(27(33)25(23)24)11-10-17-4-9-21(31)22(32)13-17/h4-9,12-13,15,24,31-32H,10-11,29H2,1-3H3.
What are the key properties of 2-amino-6-[2-(3,4-dihydroxyphenyl)ethyl]-7-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
2-amino-6-[2-(3,4-dihydroxyphenyl)ethyl]-7-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 457.53 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-(3,4-dihydroxyphenyl)ethyl]-7-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 4897963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).