7-O-tert-butyl 2-O-ethyl 4-chloro-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate;7-O-tert-butyl 2-O-ethyl (6R)-4-chloro-6-methyl-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate

C33H44Cl2N4O8 — CID 145022506

IUPAC7-O-tert-butyl 2-O-ethyl 4-chloro-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate;7-O-tert-butyl 2-O-ethyl (6R)-4-chloro-6-methyl-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate
SMILESCCOC(=O)c1cc(Cl)c2c(n1)CN(C(=O)OC(C)(C)C)CC2.CCOC(=O)c1cc(Cl)c2c(n1)CN(C(=O)OC(C)(C)C)[C@H](C)C2
InChIInChI=1S/C17H23ClN2O4.C16H21ClN2O4/c1-6-23-15(21)13-8-12(18)11-7-10(2)20(9-14(11)19-13)16(22)24-17(3,4)5;1-5-22-14(20)12-8-11(17)10-6-7-19(9-13(10)18-12)15(21)23-16(2,3)4/h8,10H,6-7,9H2,1-5H3;8H,5-7,9H2,1-4H3/t10-;/m1./s1
InChIKeyPXBFLLMTSLTTHX-HNCPQSOCSA-N
MW695.64 g/mol
LogP6.80
Rot. Bonds4

About 7-O-tert-butyl 2-O-ethyl 4-chloro-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate;7-O-tert-butyl 2-O-ethyl (6R)-4-chloro-6-methyl-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate

7-O-tert-butyl 2-O-ethyl 4-chloro-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate;7-O-tert-butyl 2-O-ethyl (6R)-4-chloro-6-methyl-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate (PubChem CID 145022506) has the molecular formula C33H44Cl2N4O8 and a molecular weight of 695.64 g/mol. Its IUPAC name is 7-O-tert-butyl 2-O-ethyl 4-chloro-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate;7-O-tert-butyl 2-O-ethyl (6R)-4-chloro-6-methyl-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 2-O-ethyl 4-chloro-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate;7-O-tert-butyl 2-O-ethyl (6R)-4-chloro-6-methyl-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate
PubChem CID145022506
Molecular FormulaC33H44Cl2N4O8
Molecular Weight695.64 g/mol
Exact Mass694.25
IUPAC Name7-O-tert-butyl 2-O-ethyl 4-chloro-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate;7-O-tert-butyl 2-O-ethyl (6R)-4-chloro-6-methyl-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate
SMILESCCOC(=O)c1cc(Cl)c2c(n1)CN(C(=O)OC(C)(C)C)CC2.CCOC(=O)c1cc(Cl)c2c(n1)CN(C(=O)OC(C)(C)C)[C@H](C)C2
InChIInChI=1S/C17H23ClN2O4.C16H21ClN2O4/c1-6-23-15(21)13-8-12(18)11-7-10(2)20(9-14(11)19-13)16(22)24-17(3,4)5;1-5-22-14(20)12-8-11(17)10-6-7-19(9-13(10)18-12)15(21)23-16(2,3)4/h8,10H,6-7,9H2,1-5H3;8H,5-7,9H2,1-4H3/t10-;/m1./s1
InChIKeyPXBFLLMTSLTTHX-HNCPQSOCSA-N
XLogP6.80
TPSA137.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.64
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 7-O-tert-butyl 2-O-ethyl 4-chloro-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate;7-O-tert-butyl 2-O-ethyl (6R)-4-chloro-6-methyl-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-(4-chloro-2-fluorophenyl)-7-[(2,2-dimethyloxan-4-yl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate
CID 118902456
ethyl 4-chloro-7-[[2-(trifluoromethyl)pyridin-4-yl]methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate
CID 132016442
7-O-tert-butyl 2-O-ethyl 4-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate
CID 134312509
Tert-butyl 2-[2-chloro-6-[2-fluoro-6-(methylcarbamoyl)-4-pyridinyl]-4-pyridinyl]-6-(difluoromethyl)morpholine-4-carboxylate
CID 176127772
Ethyl 4-[4-(tert-butoxycarbonyl)piperazin-1-yl]-7-chloroquinoline-2-carboxylate
CID 21101814
Diethyl 4-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propyl]pyridine-2,6-dicarboxylate
CID 57570919
tert-butyl 4-[(2S)-2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-3-(4-ethoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate
CID 66651771
Tert-butyl 4-[2-[(4-chloro-6-phenylpyridine-2-carbonyl)amino]-3-(4-ethoxycarbonylphenyl)propanoyl]piperazine-1-carboxylate
CID 66651772
Methyl 7-(1-(tert-butoxycarbonyl)piperidin-4-yl)-8-oxo-5,6,7,8-tetrahydro-1,7-naphthyridine-2-carboxylate
CID 117992243
Ethyl 7-benzyl-4-chloro-8,8-dimethyl-5,6-dihydro-1,7-naphthyridine-2-carboxylate
CID 118902414
7-O-tert-butyl 2-O-ethyl (6R)-4-chloro-6-methyl-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate
CID 118902544
Ethyl 4-chloro-6-methyl-5,6,7,8-tetrahydro-1,7-naphthyridine-2-carboxylate
CID 118902551

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 2-O-ethyl 4-chloro-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate;7-O-tert-butyl 2-O-ethyl (6R)-4-chloro-6-methyl-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 2-O-ethyl 4-chloro-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate;7-O-tert-butyl 2-O-ethyl (6R)-4-chloro-6-methyl-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate (CID 145022506) is 7-O-tert-butyl 2-O-ethyl 4-chloro-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate;7-O-tert-butyl 2-O-ethyl (6R)-4-chloro-6-methyl-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 2-O-ethyl 4-chloro-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate;7-O-tert-butyl 2-O-ethyl (6R)-4-chloro-6-methyl-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 2-O-ethyl 4-chloro-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate;7-O-tert-butyl 2-O-ethyl (6R)-4-chloro-6-methyl-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate is CCOC(=O)c1cc(Cl)c2c(n1)CN(C(=O)OC(C)(C)C)CC2.CCOC(=O)c1cc(Cl)c2c(n1)CN(C(=O)OC(C)(C)C)[C@H](C)C2.
What is the InChIKey of 7-O-tert-butyl 2-O-ethyl 4-chloro-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate;7-O-tert-butyl 2-O-ethyl (6R)-4-chloro-6-methyl-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate?
The InChIKey is PXBFLLMTSLTTHX-HNCPQSOCSA-N. The full InChI is InChI=1S/C17H23ClN2O4.C16H21ClN2O4/c1-6-23-15(21)13-8-12(18)11-7-10(2)20(9-14(11)19-13)16(22)24-17(3,4)5;1-5-22-14(20)12-8-11(17)10-6-7-19(9-13(10)18-12)15(21)23-16(2,3)4/h8,10H,6-7,9H2,1-5H3;8H,5-7,9H2,1-4H3/t10-;/m1./s1.
What are the key properties of 7-O-tert-butyl 2-O-ethyl 4-chloro-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate;7-O-tert-butyl 2-O-ethyl (6R)-4-chloro-6-methyl-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate?
7-O-tert-butyl 2-O-ethyl 4-chloro-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate;7-O-tert-butyl 2-O-ethyl (6R)-4-chloro-6-methyl-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate has a molecular weight of 695.64 g/mol, XLogP of 6.80, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 2-O-ethyl 4-chloro-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate;7-O-tert-butyl 2-O-ethyl (6R)-4-chloro-6-methyl-6,8-dihydro-5H-1,7-naphthyridine-2,7-dicarboxylate is sourced from PubChem (CID 145022506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).