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

C32H33ClN4O2 — CID 44529944

IUPACN-benzyl-4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide;hydrochloride
SMILESCc1noc(C)c1-c1ccc2c(Nc3ccccc3C(C)(C)C)c(C(=O)NCc3ccccc3)cnc2c1.Cl
InChIInChI=1S/C32H32N4O2.ClH/c1-20-29(21(2)38-36-20)23-15-16-24-28(17-23)33-19-25(31(37)34-18-22-11-7-6-8-12-22)30(24)35-27-14-10-9-13-26(27)32(3,4)5;/h6-17,19H,18H2,1-5H3,(H,33,35)(H,34,37);1H
InChIKeyNNNWSQOMELNAIN-UHFFFAOYSA-N
MW541.10 g/mol
LogP7.90
Rot. Bonds6

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

N-benzyl-4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide;hydrochloride (PubChem CID 44529944) has the molecular formula C32H33ClN4O2 and a molecular weight of 541.10 g/mol. Its IUPAC name is N-benzyl-4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-benzyl-4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide;hydrochloride
PubChem CID44529944
Molecular FormulaC32H33ClN4O2
Molecular Weight541.10 g/mol
Exact Mass540.23
IUPAC NameN-benzyl-4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide;hydrochloride
SMILESCc1noc(C)c1-c1ccc2c(Nc3ccccc3C(C)(C)C)c(C(=O)NCc3ccccc3)cnc2c1.Cl
InChIInChI=1S/C32H32N4O2.ClH/c1-20-29(21(2)38-36-20)23-15-16-24-28(17-23)33-19-25(31(37)34-18-22-11-7-6-8-12-22)30(24)35-27-14-10-9-13-26(27)32(3,4)5;/h6-17,19H,18H2,1-5H3,(H,33,35)(H,34,37);1H
InChIKeyNNNWSQOMELNAIN-UHFFFAOYSA-N
XLogP7.90
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.10
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide;hydrochloride?
The IUPAC name of N-benzyl-4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide;hydrochloride (CID 44529944) is N-benzyl-4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for N-benzyl-4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide;hydrochloride?
The canonical SMILES for N-benzyl-4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide;hydrochloride is Cc1noc(C)c1-c1ccc2c(Nc3ccccc3C(C)(C)C)c(C(=O)NCc3ccccc3)cnc2c1.Cl.
What is the InChIKey of N-benzyl-4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide;hydrochloride?
The InChIKey is NNNWSQOMELNAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O2.ClH/c1-20-29(21(2)38-36-20)23-15-16-24-28(17-23)33-19-25(31(37)34-18-22-11-7-6-8-12-22)30(24)35-27-14-10-9-13-26(27)32(3,4)5;/h6-17,19H,18H2,1-5H3,(H,33,35)(H,34,37);1H.
What are the key properties of N-benzyl-4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide;hydrochloride?
N-benzyl-4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide;hydrochloride has a molecular weight of 541.10 g/mol, XLogP of 7.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 44529944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).