ethyl 2-[5-(4-tert-butylphenyl)-3-pyridinyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate

C29H34N2O2 — CID 67442236

IUPACethyl 2-[5-(4-tert-butylphenyl)-3-pyridinyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)CC(C)(C)C(c1cncc(-c3ccc(C(C)(C)C)cc3)c1)N2
InChIInChI=1S/C29H34N2O2/c1-7-33-27(32)20-10-13-25-21(14-20)16-29(5,6)26(31-25)23-15-22(17-30-18-23)19-8-11-24(12-9-19)28(2,3)4/h8-15,17-18,26,31H,7,16H2,1-6H3
InChIKeyKMAXPVJLIUGBJX-UHFFFAOYSA-N
MW442.60 g/mol
LogP6.96
Rot. Bonds4

About ethyl 2-[5-(4-tert-butylphenyl)-3-pyridinyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate

ethyl 2-[5-(4-tert-butylphenyl)-3-pyridinyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate (PubChem CID 67442236) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is ethyl 2-[5-(4-tert-butylphenyl)-3-pyridinyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-(4-tert-butylphenyl)-3-pyridinyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate
PubChem CID67442236
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Nameethyl 2-[5-(4-tert-butylphenyl)-3-pyridinyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)CC(C)(C)C(c1cncc(-c3ccc(C(C)(C)C)cc3)c1)N2
InChIInChI=1S/C29H34N2O2/c1-7-33-27(32)20-10-13-25-21(14-20)16-29(5,6)26(31-25)23-15-22(17-30-18-23)19-8-11-24(12-9-19)28(2,3)4/h8-15,17-18,26,31H,7,16H2,1-6H3
InChIKeyKMAXPVJLIUGBJX-UHFFFAOYSA-N
XLogP6.96
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(4-tert-butylphenyl)-3-pyridinyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate?
The IUPAC name of ethyl 2-[5-(4-tert-butylphenyl)-3-pyridinyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate (CID 67442236) is ethyl 2-[5-(4-tert-butylphenyl)-3-pyridinyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate.
What is the SMILES notation for ethyl 2-[5-(4-tert-butylphenyl)-3-pyridinyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate?
The canonical SMILES for ethyl 2-[5-(4-tert-butylphenyl)-3-pyridinyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate is CCOC(=O)c1ccc2c(c1)CC(C)(C)C(c1cncc(-c3ccc(C(C)(C)C)cc3)c1)N2.
What is the InChIKey of ethyl 2-[5-(4-tert-butylphenyl)-3-pyridinyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate?
The InChIKey is KMAXPVJLIUGBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2/c1-7-33-27(32)20-10-13-25-21(14-20)16-29(5,6)26(31-25)23-15-22(17-30-18-23)19-8-11-24(12-9-19)28(2,3)4/h8-15,17-18,26,31H,7,16H2,1-6H3.
What are the key properties of ethyl 2-[5-(4-tert-butylphenyl)-3-pyridinyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate?
ethyl 2-[5-(4-tert-butylphenyl)-3-pyridinyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate has a molecular weight of 442.60 g/mol, XLogP of 6.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(4-tert-butylphenyl)-3-pyridinyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate is sourced from PubChem (CID 67442236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).