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Methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]carbamate

C29H28F2N4O3 — CID 140836918

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]carbamate
SMILESCOC(=O)Nc1c(F)cccc1-c1ccc2ncc(-c3cc(F)cc(OC)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C29H28F2N4O3/c1-37-21-13-18(12-19(30)15-21)24-16-33-26-7-6-17(14-23(26)28(24)35-10-8-20(32)9-11-35)22-4-3-5-25(31)27(22)34-29(36)38-2/h3-7,12-16,20H,8-11,32H2,1-2H3,(H,34,36)
InChIKeyNLIGYVCJGXPCDP-UHFFFAOYSA-N
MW518.56 g/mol
LogP5.96
Rot. Bonds5

About Methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]carbamate

Methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]carbamate (PubChem CID 140836918) has the molecular formula C29H28F2N4O3 and a molecular weight of 518.56 g/mol. Its IUPAC name is methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]carbamate.

Molecular Properties

Compound NameMethyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]carbamate
PubChem CID140836918
Molecular FormulaC29H28F2N4O3
Molecular Weight518.56 g/mol
Exact Mass518.21
IUPAC Namemethyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]carbamate
SMILESCOC(=O)Nc1c(F)cccc1-c1ccc2ncc(-c3cc(F)cc(OC)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C29H28F2N4O3/c1-37-21-13-18(12-19(30)15-21)24-16-33-26-7-6-17(14-23(26)28(24)35-10-8-20(32)9-11-35)22-4-3-5-25(31)27(22)34-29(36)38-2/h3-7,12-16,20H,8-11,32H2,1-2H3,(H,34,36)
InChIKeyNLIGYVCJGXPCDP-UHFFFAOYSA-N
XLogP5.96
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.56
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]carbamate?
The IUPAC name of Methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]carbamate (CID 140836918) is methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]carbamate.
What is the SMILES notation for Methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]carbamate?
The canonical SMILES for Methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]carbamate is COC(=O)Nc1c(F)cccc1-c1ccc2ncc(-c3cc(F)cc(OC)c3)c(N3CCC(N)CC3)c2c1.
What is the InChIKey of Methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]carbamate?
The InChIKey is NLIGYVCJGXPCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N4O3/c1-37-21-13-18(12-19(30)15-21)24-16-33-26-7-6-17(14-23(26)28(24)35-10-8-20(32)9-11-35)22-4-3-5-25(31)27(22)34-29(36)38-2/h3-7,12-16,20H,8-11,32H2,1-2H3,(H,34,36).
What are the key properties of Methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]carbamate?
Methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]carbamate has a molecular weight of 518.56 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-fluorophenyl]carbamate is sourced from PubChem (CID 140836918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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