methyl (4S)-2-amino-4-(4-bromophenyl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate

C27H27BrN2O6 — CID 98156731

IUPACmethyl (4S)-2-amino-4-(4-bromophenyl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate
SMILESCOC(=O)C1=C(N)Oc2cc(C)n(CCc3ccc(OC)c(OC)c3)c(=O)c2[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C27H27BrN2O6/c1-15-13-21-23(26(31)30(15)12-11-16-5-10-19(33-2)20(14-16)34-3)22(17-6-8-18(28)9-7-17)24(25(29)36-21)27(32)35-4/h5-10,13-14,22H,11-12,29H2,1-4H3/t22-/m0/s1
InChIKeySDNDYBKJVBZIFH-QFIPXVFZSA-N
MW555.43 g/mol
LogP4.05
Rot. Bonds7

About methyl (4S)-2-amino-4-(4-bromophenyl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate

methyl (4S)-2-amino-4-(4-bromophenyl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate (PubChem CID 98156731) has the molecular formula C27H27BrN2O6 and a molecular weight of 555.43 g/mol. Its IUPAC name is methyl (4S)-2-amino-4-(4-bromophenyl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-amino-4-(4-bromophenyl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate
PubChem CID98156731
Molecular FormulaC27H27BrN2O6
Molecular Weight555.43 g/mol
Exact Mass554.11
IUPAC Namemethyl (4S)-2-amino-4-(4-bromophenyl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate
SMILESCOC(=O)C1=C(N)Oc2cc(C)n(CCc3ccc(OC)c(OC)c3)c(=O)c2[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C27H27BrN2O6/c1-15-13-21-23(26(31)30(15)12-11-16-5-10-19(33-2)20(14-16)34-3)22(17-6-8-18(28)9-7-17)24(25(29)36-21)27(32)35-4/h5-10,13-14,22H,11-12,29H2,1-4H3/t22-/m0/s1
InChIKeySDNDYBKJVBZIFH-QFIPXVFZSA-N
XLogP4.05
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

methyl (4R)-2-amino-7-methyl-5-oxo-4-phenyl-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate
CID 7056332
methyl (4R)-2-amino-4-(4-chlorophenyl)-7-methyl-5-oxo-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate
CID 41035447
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
ethyl (4R)-2-amino-6-ethyl-4-(4-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate
CID 7287332
methyl 2-amino-6-(furan-2-ylmethyl)-4-(4-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate
CID 3636800
methyl (4R)-2-amino-6-ethyl-4-(3-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate
CID 7287347
methyl (4S)-2-amino-6-(2-hydroxyethyl)-7-methyl-5-oxo-4-pyridin-3-yl-4H-pyrano[3,2-c]pyridine-3-carboxylate
CID 7179576
methyl 2-amino-4-(3-chloro-4,5-dimethoxyphenyl)-6-ethyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate
CID 23475104
methyl (4S)-2-amino-4-(4-methoxyphenyl)-7-methyl-5-oxo-6-[[(2S)-oxolan-2-yl]methyl]-4H-pyrano[3,2-c]pyridine-3-carboxylate
CID 41388682
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
methyl 2-amino-4-(2-chlorophenyl)-6-(2-hydroxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate
CID 23475527
methyl (4R)-2-amino-6-benzyl-4-(3-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate
CID 41388703

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-amino-4-(4-bromophenyl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate?
The IUPAC name of methyl (4S)-2-amino-4-(4-bromophenyl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate (CID 98156731) is methyl (4S)-2-amino-4-(4-bromophenyl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl (4S)-2-amino-4-(4-bromophenyl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate?
The canonical SMILES for methyl (4S)-2-amino-4-(4-bromophenyl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate is COC(=O)C1=C(N)Oc2cc(C)n(CCc3ccc(OC)c(OC)c3)c(=O)c2[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of methyl (4S)-2-amino-4-(4-bromophenyl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate?
The InChIKey is SDNDYBKJVBZIFH-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H27BrN2O6/c1-15-13-21-23(26(31)30(15)12-11-16-5-10-19(33-2)20(14-16)34-3)22(17-6-8-18(28)9-7-17)24(25(29)36-21)27(32)35-4/h5-10,13-14,22H,11-12,29H2,1-4H3/t22-/m0/s1.
What are the key properties of methyl (4S)-2-amino-4-(4-bromophenyl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate?
methyl (4S)-2-amino-4-(4-bromophenyl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate has a molecular weight of 555.43 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-amino-4-(4-bromophenyl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate is sourced from PubChem (CID 98156731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).