diethyl (4R,6R,7S)-2-amino-1-(2-methyl-5-nitrophenyl)-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate

C31H30N4O7S — CID 100887590

IUPACdiethyl (4R,6R,7S)-2-amino-1-(2-methyl-5-nitrophenyl)-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(N)N(c2cc([N+](=O)[O-])ccc2C)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@H]1c1cccnc1
InChIInChI=1S/C31H30N4O7S/c1-4-41-30(37)25-20(23-9-7-13-43-23)15-22-26(28(25)36)24(18-8-6-12-33-16-18)27(31(38)42-5-2)29(32)34(22)21-14-19(35(39)40)11-10-17(21)3/h6-14,16,20,24-25H,4-5,15,32H2,1-3H3/t20-,24-,25-/m1/s1
InChIKeyKMDBGTVUTBBXCC-NIJXNBFTSA-N
MW602.67 g/mol
LogP4.89
Rot. Bonds8

About diethyl (4R,6R,7S)-2-amino-1-(2-methyl-5-nitrophenyl)-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate

diethyl (4R,6R,7S)-2-amino-1-(2-methyl-5-nitrophenyl)-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (PubChem CID 100887590) has the molecular formula C31H30N4O7S and a molecular weight of 602.67 g/mol. Its IUPAC name is diethyl (4R,6R,7S)-2-amino-1-(2-methyl-5-nitrophenyl)-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (4R,6R,7S)-2-amino-1-(2-methyl-5-nitrophenyl)-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
PubChem CID100887590
Molecular FormulaC31H30N4O7S
Molecular Weight602.67 g/mol
Exact Mass602.18
IUPAC Namediethyl (4R,6R,7S)-2-amino-1-(2-methyl-5-nitrophenyl)-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
SMILESCCOC(=O)C1=C(N)N(c2cc([N+](=O)[O-])ccc2C)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@H]1c1cccnc1
InChIInChI=1S/C31H30N4O7S/c1-4-41-30(37)25-20(23-9-7-13-43-23)15-22-26(28(25)36)24(18-8-6-12-33-16-18)27(31(38)42-5-2)29(32)34(22)21-14-19(35(39)40)11-10-17(21)3/h6-14,16,20,24-25H,4-5,15,32H2,1-3H3/t20-,24-,25-/m1/s1
InChIKeyKMDBGTVUTBBXCC-NIJXNBFTSA-N
XLogP4.89
TPSA154.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.67
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl (4S,6S,7R)-2-amino-1-(3-chloro-2-methylphenyl)-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 98068320
diethyl 2-amino-4-(3-nitrophenyl)-5-oxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 4920204
diethyl (4S,6R,7S)-2-amino-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 98068176
diethyl (4S,6S,7S)-2-amino-1-(2,4-difluorophenyl)-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 98068291
diethyl 2-amino-4-(3-nitrophenyl)-5-oxo-7-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 4920212
diethyl 2-amino-1,4-bis(3-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 4920214
diethyl (4S,6R,7R)-2-amino-1-(2-fluorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 98066295
diethyl (4R,6R,7S)-2-amino-4-(3-chlorophenyl)-1-(2-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 98399481
diethyl (4S,6R,7R)-2-amino-4-(3-chlorophenyl)-5-oxo-1-phenyl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 98068005
diethyl (4R,6R,7S)-2-amino-4-(3-chlorophenyl)-1-(2,4-difluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 100887851
diethyl (4R,6R,7S)-2-amino-1-(2-fluorophenyl)-7-(3-methoxyphenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 6558543
diethyl (4S,6S,7R)-2-amino-4-(4-chlorophenyl)-1-(2-fluorophenyl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate
CID 98068035

Frequently Asked Questions

What is the IUPAC name of diethyl (4R,6R,7S)-2-amino-1-(2-methyl-5-nitrophenyl)-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?
The IUPAC name of diethyl (4R,6R,7S)-2-amino-1-(2-methyl-5-nitrophenyl)-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate (CID 100887590) is diethyl (4R,6R,7S)-2-amino-1-(2-methyl-5-nitrophenyl)-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate.
What is the SMILES notation for diethyl (4R,6R,7S)-2-amino-1-(2-methyl-5-nitrophenyl)-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?
The canonical SMILES for diethyl (4R,6R,7S)-2-amino-1-(2-methyl-5-nitrophenyl)-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is CCOC(=O)C1=C(N)N(c2cc([N+](=O)[O-])ccc2C)C2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccs3)C2)[C@H]1c1cccnc1.
What is the InChIKey of diethyl (4R,6R,7S)-2-amino-1-(2-methyl-5-nitrophenyl)-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?
The InChIKey is KMDBGTVUTBBXCC-NIJXNBFTSA-N. The full InChI is InChI=1S/C31H30N4O7S/c1-4-41-30(37)25-20(23-9-7-13-43-23)15-22-26(28(25)36)24(18-8-6-12-33-16-18)27(31(38)42-5-2)29(32)34(22)21-14-19(35(39)40)11-10-17(21)3/h6-14,16,20,24-25H,4-5,15,32H2,1-3H3/t20-,24-,25-/m1/s1.
What are the key properties of diethyl (4R,6R,7S)-2-amino-1-(2-methyl-5-nitrophenyl)-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate?
diethyl (4R,6R,7S)-2-amino-1-(2-methyl-5-nitrophenyl)-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate has a molecular weight of 602.67 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4R,6R,7S)-2-amino-1-(2-methyl-5-nitrophenyl)-5-oxo-4-pyridin-3-yl-7-thiophen-2-yl-4,6,7,8-tetrahydroquinoline-3,6-dicarboxylate is sourced from PubChem (CID 100887590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).