4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-propan-2-yloxyphenyl)methyl]quinoline-3-carboxamide;hydrochloride

C35H39ClN4O3 — CID 44529952

IUPAC4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-propan-2-yloxyphenyl)methyl]quinoline-3-carboxamide;hydrochloride
SMILESCc1noc(C)c1-c1ccc2c(Nc3ccccc3C(C)(C)C)c(C(=O)NCc3ccc(OC(C)C)cc3)cnc2c1.Cl
InChIInChI=1S/C35H38N4O3.ClH/c1-21(2)41-26-15-12-24(13-16-26)19-37-34(40)28-20-36-31-18-25(32-22(3)39-42-23(32)4)14-17-27(31)33(28)38-30-11-9-8-10-29(30)35(5,6)7;/h8-18,20-21H,19H2,1-7H3,(H,36,38)(H,37,40);1H
InChIKeyCPLQTDHMHGULBH-UHFFFAOYSA-N
MW599.18 g/mol
LogP8.69
Rot. Bonds8

About 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-propan-2-yloxyphenyl)methyl]quinoline-3-carboxamide;hydrochloride

4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-propan-2-yloxyphenyl)methyl]quinoline-3-carboxamide;hydrochloride (PubChem CID 44529952) has the molecular formula C35H39ClN4O3 and a molecular weight of 599.18 g/mol. Its IUPAC name is 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-propan-2-yloxyphenyl)methyl]quinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-propan-2-yloxyphenyl)methyl]quinoline-3-carboxamide;hydrochloride
PubChem CID44529952
Molecular FormulaC35H39ClN4O3
Molecular Weight599.18 g/mol
Exact Mass598.27
IUPAC Name4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-propan-2-yloxyphenyl)methyl]quinoline-3-carboxamide;hydrochloride
SMILESCc1noc(C)c1-c1ccc2c(Nc3ccccc3C(C)(C)C)c(C(=O)NCc3ccc(OC(C)C)cc3)cnc2c1.Cl
InChIInChI=1S/C35H38N4O3.ClH/c1-21(2)41-26-15-12-24(13-16-26)19-37-34(40)28-20-36-31-18-25(32-22(3)39-42-23(32)4)14-17-27(31)33(28)38-30-11-9-8-10-29(30)35(5,6)7;/h8-18,20-21H,19H2,1-7H3,(H,36,38)(H,37,40);1H
InChIKeyCPLQTDHMHGULBH-UHFFFAOYSA-N
XLogP8.69
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.18
LogP ≤ 58.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[(4-propan-2-yloxyphenyl)methyl]quinoline-3-carboxamide;hydrochloride?
The IUPAC name of 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-propan-2-yloxyphenyl)methyl]quinoline-3-carboxamide;hydrochloride (CID 44529952) is 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-propan-2-yloxyphenyl)methyl]quinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-propan-2-yloxyphenyl)methyl]quinoline-3-carboxamide;hydrochloride?
The canonical SMILES for 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-propan-2-yloxyphenyl)methyl]quinoline-3-carboxamide;hydrochloride is Cc1noc(C)c1-c1ccc2c(Nc3ccccc3C(C)(C)C)c(C(=O)NCc3ccc(OC(C)C)cc3)cnc2c1.Cl.
What is the InChIKey of 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-propan-2-yloxyphenyl)methyl]quinoline-3-carboxamide;hydrochloride?
The InChIKey is CPLQTDHMHGULBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O3.ClH/c1-21(2)41-26-15-12-24(13-16-26)19-37-34(40)28-20-36-31-18-25(32-22(3)39-42-23(32)4)14-17-27(31)33(28)38-30-11-9-8-10-29(30)35(5,6)7;/h8-18,20-21H,19H2,1-7H3,(H,36,38)(H,37,40);1H.
What are the key properties of 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-propan-2-yloxyphenyl)methyl]quinoline-3-carboxamide;hydrochloride?
4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-propan-2-yloxyphenyl)methyl]quinoline-3-carboxamide;hydrochloride has a molecular weight of 599.18 g/mol, XLogP of 8.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-[(4-propan-2-yloxyphenyl)methyl]quinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 44529952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).