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

C27H29FN6O2 — CID 155295557

IUPACmethyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-1-methylpyrazol-4-yl]carbamate
SMILESCOC(=O)Nc1cn(C)nc1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C27H29FN6O2/c1-16-10-18(12-19(28)11-16)22-14-30-23-5-4-17(25-24(15-33(2)32-25)31-27(35)36-3)13-21(23)26(22)34-8-6-20(29)7-9-34/h4-5,10-15,20H,6-9,29H2,1-3H3,(H,31,35)
InChIKeyKQRYNOWVSRHUDH-UHFFFAOYSA-N
MW488.57 g/mol
LogP4.86
Rot. Bonds4

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

methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-1-methylpyrazol-4-yl]carbamate (PubChem CID 155295557) has the molecular formula C27H29FN6O2 and a molecular weight of 488.57 g/mol. Its IUPAC name is methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-1-methylpyrazol-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-1-methylpyrazol-4-yl]carbamate
PubChem CID155295557
Molecular FormulaC27H29FN6O2
Molecular Weight488.57 g/mol
Exact Mass488.23
IUPAC Namemethyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-1-methylpyrazol-4-yl]carbamate
SMILESCOC(=O)Nc1cn(C)nc1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C27H29FN6O2/c1-16-10-18(12-19(28)11-16)22-14-30-23-5-4-17(25-24(15-33(2)32-25)31-27(35)36-3)13-21(23)26(22)34-8-6-20(29)7-9-34/h4-5,10-15,20H,6-9,29H2,1-3H3,(H,31,35)
InChIKeyKQRYNOWVSRHUDH-UHFFFAOYSA-N
XLogP4.86
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]-1-methylpyrazol-4-yl]carbamate?
The IUPAC name of methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-1-methylpyrazol-4-yl]carbamate (CID 155295557) is methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-1-methylpyrazol-4-yl]carbamate.
What is the SMILES notation for methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-1-methylpyrazol-4-yl]carbamate?
The canonical SMILES for methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-1-methylpyrazol-4-yl]carbamate is COC(=O)Nc1cn(C)nc1-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]-1-methylpyrazol-4-yl]carbamate?
The InChIKey is KQRYNOWVSRHUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O2/c1-16-10-18(12-19(28)11-16)22-14-30-23-5-4-17(25-24(15-33(2)32-25)31-27(35)36-3)13-21(23)26(22)34-8-6-20(29)7-9-34/h4-5,10-15,20H,6-9,29H2,1-3H3,(H,31,35).
What are the key properties of methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-1-methylpyrazol-4-yl]carbamate?
methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-1-methylpyrazol-4-yl]carbamate has a molecular weight of 488.57 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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]-1-methylpyrazol-4-yl]carbamate is sourced from PubChem (CID 155295557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).