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

C29H25F2N5O2 — CID 140836994

IUPACmethyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4-cyanophenyl]carbamate
SMILESCOC(=O)Nc1ccc(C#N)cc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C29H25F2N5O2/c1-38-29(37)35-27-4-2-17(15-32)10-23(27)18-3-5-26-24(13-18)28(36-8-6-22(33)7-9-36)25(16-34-26)19-11-20(30)14-21(31)12-19/h2-5,10-14,16,22H,6-9,33H2,1H3,(H,35,37)
InChIKeyVEPFGMWOYRASFR-UHFFFAOYSA-N
MW513.55 g/mol
LogP5.82
Rot. Bonds4

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

methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4-cyanophenyl]carbamate (PubChem CID 140836994) has the molecular formula C29H25F2N5O2 and a molecular weight of 513.55 g/mol. Its IUPAC name is methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4-cyanophenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4-cyanophenyl]carbamate
PubChem CID140836994
Molecular FormulaC29H25F2N5O2
Molecular Weight513.55 g/mol
Exact Mass513.20
IUPAC Namemethyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4-cyanophenyl]carbamate
SMILESCOC(=O)Nc1ccc(C#N)cc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C29H25F2N5O2/c1-38-29(37)35-27-4-2-17(15-32)10-23(27)18-3-5-26-24(13-18)28(36-8-6-22(33)7-9-36)25(16-34-26)19-11-20(30)14-21(31)12-19/h2-5,10-14,16,22H,6-9,33H2,1H3,(H,35,37)
InChIKeyVEPFGMWOYRASFR-UHFFFAOYSA-N
XLogP5.82
TPSA104.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.55
LogP ≤ 55.82
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-(3,5-difluorophenyl)quinolin-6-yl]-4-cyanophenyl]carbamate?
The IUPAC name of methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4-cyanophenyl]carbamate (CID 140836994) is methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4-cyanophenyl]carbamate.
What is the SMILES notation for methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4-cyanophenyl]carbamate?
The canonical SMILES for methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4-cyanophenyl]carbamate is COC(=O)Nc1ccc(C#N)cc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC(N)CC3)c2c1.
What is the InChIKey of methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4-cyanophenyl]carbamate?
The InChIKey is VEPFGMWOYRASFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N5O2/c1-38-29(37)35-27-4-2-17(15-32)10-23(27)18-3-5-26-24(13-18)28(36-8-6-22(33)7-9-36)25(16-34-26)19-11-20(30)14-21(31)12-19/h2-5,10-14,16,22H,6-9,33H2,1H3,(H,35,37).
What are the key properties of methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4-cyanophenyl]carbamate?
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4-cyanophenyl]carbamate has a molecular weight of 513.55 g/mol, XLogP of 5.82, 4 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-(3,5-difluorophenyl)quinolin-6-yl]-4-cyanophenyl]carbamate is sourced from PubChem (CID 140836994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).