cyclopentyl 7-(3,5-dichloro-4-pyridinyl)-2-ethyl-4-(3-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C28H28Cl2N2O4 — CID 91447394

IUPACcyclopentyl 7-(3,5-dichloro-4-pyridinyl)-2-ethyl-4-(3-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCCC1=NC2=C(C(=O)CC(c3c(Cl)cncc3Cl)C2)C(c2cccc(O)c2)C1C(=O)OC1CCCC1
InChIInChI=1S/C28H28Cl2N2O4/c1-2-21-27(28(35)36-18-8-3-4-9-18)25(15-6-5-7-17(33)10-15)26-22(32-21)11-16(12-23(26)34)24-19(29)13-31-14-20(24)30/h5-7,10,13-14,16,18,25,27,33H,2-4,8-9,11-12H2,1H3
InChIKeyMJSFZKZDYGNRCS-UHFFFAOYSA-N
MW527.45 g/mol
LogP6.55
Rot. Bonds5

About cyclopentyl 7-(3,5-dichloro-4-pyridinyl)-2-ethyl-4-(3-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

cyclopentyl 7-(3,5-dichloro-4-pyridinyl)-2-ethyl-4-(3-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 91447394) has the molecular formula C28H28Cl2N2O4 and a molecular weight of 527.45 g/mol. Its IUPAC name is cyclopentyl 7-(3,5-dichloro-4-pyridinyl)-2-ethyl-4-(3-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Namecyclopentyl 7-(3,5-dichloro-4-pyridinyl)-2-ethyl-4-(3-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID91447394
Molecular FormulaC28H28Cl2N2O4
Molecular Weight527.45 g/mol
Exact Mass526.14
IUPAC Namecyclopentyl 7-(3,5-dichloro-4-pyridinyl)-2-ethyl-4-(3-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCCC1=NC2=C(C(=O)CC(c3c(Cl)cncc3Cl)C2)C(c2cccc(O)c2)C1C(=O)OC1CCCC1
InChIInChI=1S/C28H28Cl2N2O4/c1-2-21-27(28(35)36-18-8-3-4-9-18)25(15-6-5-7-17(33)10-15)26-22(32-21)11-16(12-23(26)34)24-19(29)13-31-14-20(24)30/h5-7,10,13-14,16,18,25,27,33H,2-4,8-9,11-12H2,1H3
InChIKeyMJSFZKZDYGNRCS-UHFFFAOYSA-N
XLogP6.55
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.45
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 7-(3,5-dichloro-4-pyridinyl)-2-ethyl-4-(3-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of cyclopentyl 7-(3,5-dichloro-4-pyridinyl)-2-ethyl-4-(3-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 91447394) is cyclopentyl 7-(3,5-dichloro-4-pyridinyl)-2-ethyl-4-(3-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for cyclopentyl 7-(3,5-dichloro-4-pyridinyl)-2-ethyl-4-(3-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for cyclopentyl 7-(3,5-dichloro-4-pyridinyl)-2-ethyl-4-(3-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CCC1=NC2=C(C(=O)CC(c3c(Cl)cncc3Cl)C2)C(c2cccc(O)c2)C1C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl 7-(3,5-dichloro-4-pyridinyl)-2-ethyl-4-(3-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is MJSFZKZDYGNRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N2O4/c1-2-21-27(28(35)36-18-8-3-4-9-18)25(15-6-5-7-17(33)10-15)26-22(32-21)11-16(12-23(26)34)24-19(29)13-31-14-20(24)30/h5-7,10,13-14,16,18,25,27,33H,2-4,8-9,11-12H2,1H3.
What are the key properties of cyclopentyl 7-(3,5-dichloro-4-pyridinyl)-2-ethyl-4-(3-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
cyclopentyl 7-(3,5-dichloro-4-pyridinyl)-2-ethyl-4-(3-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 527.45 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 7-(3,5-dichloro-4-pyridinyl)-2-ethyl-4-(3-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 91447394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).