tert-butyl N-[1-[2-(4-carbamoylpiperidin-1-yl)-7-fluoro-8-methylquinolin-3-yl]ethyl]carbamate

C23H31FN4O3 — CID 123536556

IUPACtert-butyl N-[1-[2-(4-carbamoylpiperidin-1-yl)-7-fluoro-8-methylquinolin-3-yl]ethyl]carbamate
SMILESCc1c(F)ccc2cc(C(C)NC(=O)OC(C)(C)C)c(N3CCC(C(N)=O)CC3)nc12
InChIInChI=1S/C23H31FN4O3/c1-13-18(24)7-6-16-12-17(14(2)26-22(30)31-23(3,4)5)21(27-19(13)16)28-10-8-15(9-11-28)20(25)29/h6-7,12,14-15H,8-11H2,1-5H3,(H2,25,29)(H,26,30)
InChIKeyMPHDORXRIMHYFB-UHFFFAOYSA-N
MW430.52 g/mol
LogP3.97
Rot. Bonds4

About tert-butyl N-[1-[2-(4-carbamoylpiperidin-1-yl)-7-fluoro-8-methylquinolin-3-yl]ethyl]carbamate

tert-butyl N-[1-[2-(4-carbamoylpiperidin-1-yl)-7-fluoro-8-methylquinolin-3-yl]ethyl]carbamate (PubChem CID 123536556) has the molecular formula C23H31FN4O3 and a molecular weight of 430.52 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(4-carbamoylpiperidin-1-yl)-7-fluoro-8-methylquinolin-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(4-carbamoylpiperidin-1-yl)-7-fluoro-8-methylquinolin-3-yl]ethyl]carbamate
PubChem CID123536556
Molecular FormulaC23H31FN4O3
Molecular Weight430.52 g/mol
Exact Mass430.24
IUPAC Nametert-butyl N-[1-[2-(4-carbamoylpiperidin-1-yl)-7-fluoro-8-methylquinolin-3-yl]ethyl]carbamate
SMILESCc1c(F)ccc2cc(C(C)NC(=O)OC(C)(C)C)c(N3CCC(C(N)=O)CC3)nc12
InChIInChI=1S/C23H31FN4O3/c1-13-18(24)7-6-16-12-17(14(2)26-22(30)31-23(3,4)5)21(27-19(13)16)28-10-8-15(9-11-28)20(25)29/h6-7,12,14-15H,8-11H2,1-5H3,(H2,25,29)(H,26,30)
InChIKeyMPHDORXRIMHYFB-UHFFFAOYSA-N
XLogP3.97
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(4-carbamoylpiperidin-1-yl)-7-fluoro-8-methylquinolin-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(4-carbamoylpiperidin-1-yl)-7-fluoro-8-methylquinolin-3-yl]ethyl]carbamate (CID 123536556) is tert-butyl N-[1-[2-(4-carbamoylpiperidin-1-yl)-7-fluoro-8-methylquinolin-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(4-carbamoylpiperidin-1-yl)-7-fluoro-8-methylquinolin-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(4-carbamoylpiperidin-1-yl)-7-fluoro-8-methylquinolin-3-yl]ethyl]carbamate is Cc1c(F)ccc2cc(C(C)NC(=O)OC(C)(C)C)c(N3CCC(C(N)=O)CC3)nc12.
What is the InChIKey of tert-butyl N-[1-[2-(4-carbamoylpiperidin-1-yl)-7-fluoro-8-methylquinolin-3-yl]ethyl]carbamate?
The InChIKey is MPHDORXRIMHYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O3/c1-13-18(24)7-6-16-12-17(14(2)26-22(30)31-23(3,4)5)21(27-19(13)16)28-10-8-15(9-11-28)20(25)29/h6-7,12,14-15H,8-11H2,1-5H3,(H2,25,29)(H,26,30).
What are the key properties of tert-butyl N-[1-[2-(4-carbamoylpiperidin-1-yl)-7-fluoro-8-methylquinolin-3-yl]ethyl]carbamate?
tert-butyl N-[1-[2-(4-carbamoylpiperidin-1-yl)-7-fluoro-8-methylquinolin-3-yl]ethyl]carbamate has a molecular weight of 430.52 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(4-carbamoylpiperidin-1-yl)-7-fluoro-8-methylquinolin-3-yl]ethyl]carbamate is sourced from PubChem (CID 123536556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).