(4R)-2-amino-6-benzyl-4-(5-bromo-2-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile

C24H20BrN3O3 — CID 41242881

IUPAC(4R)-2-amino-6-benzyl-4-(5-bromo-2-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCOc1ccc(Br)cc1[C@@H]1C(C#N)=C(N)Oc2cc(C)n(Cc3ccccc3)c(=O)c21
InChIInChI=1S/C24H20BrN3O3/c1-14-10-20-22(24(29)28(14)13-15-6-4-3-5-7-15)21(18(12-26)23(27)31-20)17-11-16(25)8-9-19(17)30-2/h3-11,21H,13,27H2,1-2H3/t21-/m1/s1
InChIKeyLVPZEZKGPDFCKD-OAQYLSRUSA-N
MW478.35 g/mol
LogP4.19
Rot. Bonds4

About (4R)-2-amino-6-benzyl-4-(5-bromo-2-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile

(4R)-2-amino-6-benzyl-4-(5-bromo-2-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 41242881) has the molecular formula C24H20BrN3O3 and a molecular weight of 478.35 g/mol. Its IUPAC name is (4R)-2-amino-6-benzyl-4-(5-bromo-2-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-6-benzyl-4-(5-bromo-2-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
PubChem CID41242881
Molecular FormulaC24H20BrN3O3
Molecular Weight478.35 g/mol
Exact Mass477.07
IUPAC Name(4R)-2-amino-6-benzyl-4-(5-bromo-2-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCOc1ccc(Br)cc1[C@@H]1C(C#N)=C(N)Oc2cc(C)n(Cc3ccccc3)c(=O)c21
InChIInChI=1S/C24H20BrN3O3/c1-14-10-20-22(24(29)28(14)13-15-6-4-3-5-7-15)21(18(12-26)23(27)31-20)17-11-16(25)8-9-19(17)30-2/h3-11,21H,13,27H2,1-2H3/t21-/m1/s1
InChIKeyLVPZEZKGPDFCKD-OAQYLSRUSA-N
XLogP4.19
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.35
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-4-(5-bromo-2-methoxyphenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4889080
2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(pyridin-1-ium-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4751466
(4R)-2-amino-6-[(2-methoxyphenyl)methyl]-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 6577661
2-amino-6-[(3,4-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4859949
2-amino-4-(2-chlorophenyl)-7-methyl-6-[(4-methylphenyl)methyl]-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4890496
2-amino-4-(5-bromo-2-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 2839042
(4S)-2-amino-4-(4-chlorophenyl)-6-[(2-methoxyphenyl)methyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 2031952
2-amino-6-(furan-2-ylmethyl)-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4214665
2-amino-4-(3-bromo-4-methoxyphenyl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4637665
(4R)-2-amino-7-methyl-5-oxo-6-(pyridin-3-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 1386642
(4R)-2-amino-4-(5-bromo-2-methoxyphenyl)-4H-chromene-3-carbonitrile
CID 8613647
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 (4R)-2-amino-6-benzyl-4-(5-bromo-2-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of (4R)-2-amino-6-benzyl-4-(5-bromo-2-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 41242881) is (4R)-2-amino-6-benzyl-4-(5-bromo-2-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-6-benzyl-4-(5-bromo-2-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-6-benzyl-4-(5-bromo-2-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile is COc1ccc(Br)cc1[C@@H]1C(C#N)=C(N)Oc2cc(C)n(Cc3ccccc3)c(=O)c21.
What is the InChIKey of (4R)-2-amino-6-benzyl-4-(5-bromo-2-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The InChIKey is LVPZEZKGPDFCKD-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H20BrN3O3/c1-14-10-20-22(24(29)28(14)13-15-6-4-3-5-7-15)21(18(12-26)23(27)31-20)17-11-16(25)8-9-19(17)30-2/h3-11,21H,13,27H2,1-2H3/t21-/m1/s1.
What are the key properties of (4R)-2-amino-6-benzyl-4-(5-bromo-2-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
(4R)-2-amino-6-benzyl-4-(5-bromo-2-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 478.35 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-6-benzyl-4-(5-bromo-2-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 41242881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).