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

C28H27F2N5O2 — CID 140836988

IUPACmethyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1ncc(F)cc1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C28H27F2N5O2/c1-16-9-18(11-19(29)10-16)24-15-32-25-4-3-17(12-23(25)26(24)35-7-5-21(31)6-8-35)22-13-20(30)14-33-27(22)34-28(36)37-2/h3-4,9-15,21H,5-8,31H2,1-2H3,(H,33,34,36)
InChIKeyYLHJHJJMUIQAJG-UHFFFAOYSA-N
MW503.55 g/mol
LogP5.66
Rot. Bonds4

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

methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-pyridinyl]carbamate (PubChem CID 140836988) has the molecular formula C28H27F2N5O2 and a molecular weight of 503.55 g/mol. Its IUPAC name is methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-pyridinyl]carbamate
PubChem CID140836988
Molecular FormulaC28H27F2N5O2
Molecular Weight503.55 g/mol
Exact Mass503.21
IUPAC Namemethyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1ncc(F)cc1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C28H27F2N5O2/c1-16-9-18(11-19(29)10-16)24-15-32-25-4-3-17(12-23(25)26(24)35-7-5-21(31)6-8-35)22-13-20(30)14-33-27(22)34-28(36)37-2/h3-4,9-15,21H,5-8,31H2,1-2H3,(H,33,34,36)
InChIKeyYLHJHJJMUIQAJG-UHFFFAOYSA-N
XLogP5.66
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.55
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-pyridinyl]carbamate?
The IUPAC name of methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-pyridinyl]carbamate (CID 140836988) is methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-pyridinyl]carbamate is COC(=O)Nc1ncc(F)cc1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CCC(N)CC3)c2c1.
What is the InChIKey of methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-pyridinyl]carbamate?
The InChIKey is YLHJHJJMUIQAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O2/c1-16-9-18(11-19(29)10-16)24-15-32-25-4-3-17(12-23(25)26(24)35-7-5-21(31)6-8-35)22-13-20(30)14-33-27(22)34-28(36)37-2/h3-4,9-15,21H,5-8,31H2,1-2H3,(H,33,34,36).
What are the key properties of methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-pyridinyl]carbamate?
methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-pyridinyl]carbamate has a molecular weight of 503.55 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-fluoro-2-pyridinyl]carbamate is sourced from PubChem (CID 140836988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).