methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate

C29H27F3N4O2 — CID 140837137

IUPACmethyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate
SMILESCOC(=O)Nc1c(F)cc(F)cc1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C29H27F3N4O2/c1-16-9-18(11-19(30)10-16)24-15-34-26-4-3-17(12-23(26)28(24)36-7-5-21(33)6-8-36)22-13-20(31)14-25(32)27(22)35-29(37)38-2/h3-4,9-15,21H,5-8,33H2,1-2H3,(H,35,37)
InChIKeyGLSRQNJJIRXEBO-UHFFFAOYSA-N
MW520.56 g/mol
LogP6.40
Rot. Bonds4

About methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate

methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate (PubChem CID 140837137) has the molecular formula C29H27F3N4O2 and a molecular weight of 520.56 g/mol. Its IUPAC name is methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate
PubChem CID140837137
Molecular FormulaC29H27F3N4O2
Molecular Weight520.56 g/mol
Exact Mass520.21
IUPAC Namemethyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate
SMILESCOC(=O)Nc1c(F)cc(F)cc1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C29H27F3N4O2/c1-16-9-18(11-19(30)10-16)24-15-34-26-4-3-17(12-23(26)28(24)36-7-5-21(33)6-8-36)22-13-20(31)14-25(32)27(22)35-29(37)38-2/h3-4,9-15,21H,5-8,33H2,1-2H3,(H,35,37)
InChIKeyGLSRQNJJIRXEBO-UHFFFAOYSA-N
XLogP6.40
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate?
The IUPAC name of methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate (CID 140837137) is methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate.
What is the SMILES notation for methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate?
The canonical SMILES for methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate is COC(=O)Nc1c(F)cc(F)cc1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CCC(N)CC3)c2c1.
What is the InChIKey of methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate?
The InChIKey is GLSRQNJJIRXEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O2/c1-16-9-18(11-19(30)10-16)24-15-34-26-4-3-17(12-23(26)28(24)36-7-5-21(33)6-8-36)22-13-20(31)14-25(32)27(22)35-29(37)38-2/h3-4,9-15,21H,5-8,33H2,1-2H3,(H,35,37).
What are the key properties of methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate?
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate has a molecular weight of 520.56 g/mol, XLogP of 6.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate is sourced from PubChem (CID 140837137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).