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

C29H27F3N4O3 — CID 140836992

IUPACmethyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate
SMILESCOC(=O)Nc1c(F)cc(F)cc1-c1ccc2ncc(-c3cc(F)cc(OC)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C29H27F3N4O3/c1-38-21-10-17(9-18(30)12-21)24-15-34-26-4-3-16(11-23(26)28(24)36-7-5-20(33)6-8-36)22-13-19(31)14-25(32)27(22)35-29(37)39-2/h3-4,9-15,20H,5-8,33H2,1-2H3,(H,35,37)
InChIKeyKVNGLNWGFZUPMJ-UHFFFAOYSA-N
MW536.55 g/mol
LogP6.10
Rot. Bonds5

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

methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate (PubChem CID 140836992) has the molecular formula C29H27F3N4O3 and a molecular weight of 536.55 g/mol. Its IUPAC name is methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate
PubChem CID140836992
Molecular FormulaC29H27F3N4O3
Molecular Weight536.55 g/mol
Exact Mass536.20
IUPAC Namemethyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate
SMILESCOC(=O)Nc1c(F)cc(F)cc1-c1ccc2ncc(-c3cc(F)cc(OC)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C29H27F3N4O3/c1-38-21-10-17(9-18(30)12-21)24-15-34-26-4-3-16(11-23(26)28(24)36-7-5-20(33)6-8-36)22-13-19(31)14-25(32)27(22)35-29(37)39-2/h3-4,9-15,20H,5-8,33H2,1-2H3,(H,35,37)
InChIKeyKVNGLNWGFZUPMJ-UHFFFAOYSA-N
XLogP6.10
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.55
LogP ≤ 56.10
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]-4,6-difluorophenyl]carbamate?
The IUPAC name of methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate (CID 140836992) is methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)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-methoxyphenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate?
The canonical SMILES for methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate is COC(=O)Nc1c(F)cc(F)cc1-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]-4,6-difluorophenyl]carbamate?
The InChIKey is KVNGLNWGFZUPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O3/c1-38-21-10-17(9-18(30)12-21)24-15-34-26-4-3-16(11-23(26)28(24)36-7-5-20(33)6-8-36)22-13-19(31)14-25(32)27(22)35-29(37)39-2/h3-4,9-15,20H,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-methoxyphenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate?
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate has a molecular weight of 536.55 g/mol, XLogP of 6.10, 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]-4,6-difluorophenyl]carbamate is sourced from PubChem (CID 140836992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).