2-tert-butyl-4-[3-carbamoyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinolin-6-yl]sulfanylpiperidine-1-carboxylic acid

C28H33FN4O4S — CID 69250993

IUPAC2-tert-butyl-4-[3-carbamoyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinolin-6-yl]sulfanylpiperidine-1-carboxylic acid
SMILESCOc1cc(Nc2c(C(N)=O)cnc3c(C)cc(SC4CCN(C(=O)O)C(C(C)(C)C)C4)cc23)ccc1F
InChIInChI=1S/C28H33FN4O4S/c1-15-10-18(38-17-8-9-33(27(35)36)23(13-17)28(2,3)4)12-19-24(15)31-14-20(26(30)34)25(19)32-16-6-7-21(29)22(11-16)37-5/h6-7,10-12,14,17,23H,8-9,13H2,1-5H3,(H2,30,34)(H,31,32)(H,35,36)
InChIKeyGPAWKTBUQRBTNV-UHFFFAOYSA-N
MW540.66 g/mol
LogP6.18
Rot. Bonds6

About 2-tert-butyl-4-[3-carbamoyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinolin-6-yl]sulfanylpiperidine-1-carboxylic acid

2-tert-butyl-4-[3-carbamoyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinolin-6-yl]sulfanylpiperidine-1-carboxylic acid (PubChem CID 69250993) has the molecular formula C28H33FN4O4S and a molecular weight of 540.66 g/mol. Its IUPAC name is 2-tert-butyl-4-[3-carbamoyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinolin-6-yl]sulfanylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[3-carbamoyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinolin-6-yl]sulfanylpiperidine-1-carboxylic acid
PubChem CID69250993
Molecular FormulaC28H33FN4O4S
Molecular Weight540.66 g/mol
Exact Mass540.22
IUPAC Name2-tert-butyl-4-[3-carbamoyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinolin-6-yl]sulfanylpiperidine-1-carboxylic acid
SMILESCOc1cc(Nc2c(C(N)=O)cnc3c(C)cc(SC4CCN(C(=O)O)C(C(C)(C)C)C4)cc23)ccc1F
InChIInChI=1S/C28H33FN4O4S/c1-15-10-18(38-17-8-9-33(27(35)36)23(13-17)28(2,3)4)12-19-24(15)31-14-20(26(30)34)25(19)32-16-6-7-21(29)22(11-16)37-5/h6-7,10-12,14,17,23H,8-9,13H2,1-5H3,(H2,30,34)(H,31,32)(H,35,36)
InChIKeyGPAWKTBUQRBTNV-UHFFFAOYSA-N
XLogP6.18
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[3-carbamoyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinolin-6-yl]sulfanylpiperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[3-carbamoyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinolin-6-yl]sulfanylpiperidine-1-carboxylic acid (CID 69250993) is 2-tert-butyl-4-[3-carbamoyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinolin-6-yl]sulfanylpiperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[3-carbamoyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinolin-6-yl]sulfanylpiperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[3-carbamoyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinolin-6-yl]sulfanylpiperidine-1-carboxylic acid is COc1cc(Nc2c(C(N)=O)cnc3c(C)cc(SC4CCN(C(=O)O)C(C(C)(C)C)C4)cc23)ccc1F.
What is the InChIKey of 2-tert-butyl-4-[3-carbamoyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinolin-6-yl]sulfanylpiperidine-1-carboxylic acid?
The InChIKey is GPAWKTBUQRBTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O4S/c1-15-10-18(38-17-8-9-33(27(35)36)23(13-17)28(2,3)4)12-19-24(15)31-14-20(26(30)34)25(19)32-16-6-7-21(29)22(11-16)37-5/h6-7,10-12,14,17,23H,8-9,13H2,1-5H3,(H2,30,34)(H,31,32)(H,35,36).
What are the key properties of 2-tert-butyl-4-[3-carbamoyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinolin-6-yl]sulfanylpiperidine-1-carboxylic acid?
2-tert-butyl-4-[3-carbamoyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinolin-6-yl]sulfanylpiperidine-1-carboxylic acid has a molecular weight of 540.66 g/mol, XLogP of 6.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[3-carbamoyl-4-(4-fluoro-3-methoxyanilino)-8-methylquinolin-6-yl]sulfanylpiperidine-1-carboxylic acid is sourced from PubChem (CID 69250993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).