4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(naphthalen-1-ylmethyl)quinoline-3-carboxamide;hydrochloride

C36H35ClN4O2 — CID 44529960

IUPAC4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(naphthalen-1-ylmethyl)quinoline-3-carboxamide;hydrochloride
SMILESCc1noc(C)c1-c1ccc2c(Nc3ccccc3C(C)(C)C)c(C(=O)NCc3cccc4ccccc34)cnc2c1.Cl
InChIInChI=1S/C36H34N4O2.ClH/c1-22-33(23(2)42-40-22)25-17-18-28-32(19-25)37-21-29(34(28)39-31-16-9-8-15-30(31)36(3,4)5)35(41)38-20-26-13-10-12-24-11-6-7-14-27(24)26;/h6-19,21H,20H2,1-5H3,(H,37,39)(H,38,41);1H
InChIKeyMEIDUTJDWBOVCH-UHFFFAOYSA-N
MW591.16 g/mol
LogP9.05
Rot. Bonds6

About 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(naphthalen-1-ylmethyl)quinoline-3-carboxamide;hydrochloride

4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(naphthalen-1-ylmethyl)quinoline-3-carboxamide;hydrochloride (PubChem CID 44529960) has the molecular formula C36H35ClN4O2 and a molecular weight of 591.16 g/mol. Its IUPAC name is 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(naphthalen-1-ylmethyl)quinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(naphthalen-1-ylmethyl)quinoline-3-carboxamide;hydrochloride
PubChem CID44529960
Molecular FormulaC36H35ClN4O2
Molecular Weight591.16 g/mol
Exact Mass590.24
IUPAC Name4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(naphthalen-1-ylmethyl)quinoline-3-carboxamide;hydrochloride
SMILESCc1noc(C)c1-c1ccc2c(Nc3ccccc3C(C)(C)C)c(C(=O)NCc3cccc4ccccc34)cnc2c1.Cl
InChIInChI=1S/C36H34N4O2.ClH/c1-22-33(23(2)42-40-22)25-17-18-28-32(19-25)37-21-29(34(28)39-31-16-9-8-15-30(31)36(3,4)5)35(41)38-20-26-13-10-12-24-11-6-7-14-27(24)26;/h6-19,21H,20H2,1-5H3,(H,37,39)(H,38,41);1H
InChIKeyMEIDUTJDWBOVCH-UHFFFAOYSA-N
XLogP9.05
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.16
LogP ≤ 59.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(naphthalen-1-ylmethyl)quinoline-3-carboxamide;hydrochloride?
The IUPAC name of 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(naphthalen-1-ylmethyl)quinoline-3-carboxamide;hydrochloride (CID 44529960) is 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(naphthalen-1-ylmethyl)quinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(naphthalen-1-ylmethyl)quinoline-3-carboxamide;hydrochloride?
The canonical SMILES for 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(naphthalen-1-ylmethyl)quinoline-3-carboxamide;hydrochloride is Cc1noc(C)c1-c1ccc2c(Nc3ccccc3C(C)(C)C)c(C(=O)NCc3cccc4ccccc34)cnc2c1.Cl.
What is the InChIKey of 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(naphthalen-1-ylmethyl)quinoline-3-carboxamide;hydrochloride?
The InChIKey is MEIDUTJDWBOVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O2.ClH/c1-22-33(23(2)42-40-22)25-17-18-28-32(19-25)37-21-29(34(28)39-31-16-9-8-15-30(31)36(3,4)5)35(41)38-20-26-13-10-12-24-11-6-7-14-27(24)26;/h6-19,21H,20H2,1-5H3,(H,37,39)(H,38,41);1H.
What are the key properties of 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(naphthalen-1-ylmethyl)quinoline-3-carboxamide;hydrochloride?
4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(naphthalen-1-ylmethyl)quinoline-3-carboxamide;hydrochloride has a molecular weight of 591.16 g/mol, XLogP of 9.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(naphthalen-1-ylmethyl)quinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 44529960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).