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

C30H28FN5O3 — CID 140837036

IUPACmethyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-cyanophenyl]carbamate
SMILESCOC(=O)Nc1c(C#N)cccc1-c1ccc2ncc(-c3cc(F)cc(OC)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C30H28FN5O3/c1-38-23-13-20(12-21(31)15-23)26-17-34-27-7-6-18(14-25(27)29(26)36-10-8-22(33)9-11-36)24-5-3-4-19(16-32)28(24)35-30(37)39-2/h3-7,12-15,17,22H,8-11,33H2,1-2H3,(H,35,37)
InChIKeyRAMXEPLPAMFMHR-UHFFFAOYSA-N
MW525.58 g/mol
LogP5.69
Rot. Bonds5

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

methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-cyanophenyl]carbamate (PubChem CID 140837036) has the molecular formula C30H28FN5O3 and a molecular weight of 525.58 g/mol. Its IUPAC name is methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-cyanophenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-cyanophenyl]carbamate
PubChem CID140837036
Molecular FormulaC30H28FN5O3
Molecular Weight525.58 g/mol
Exact Mass525.22
IUPAC Namemethyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-cyanophenyl]carbamate
SMILESCOC(=O)Nc1c(C#N)cccc1-c1ccc2ncc(-c3cc(F)cc(OC)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C30H28FN5O3/c1-38-23-13-20(12-21(31)15-23)26-17-34-27-7-6-18(14-25(27)29(26)36-10-8-22(33)9-11-36)24-5-3-4-19(16-32)28(24)35-30(37)39-2/h3-7,12-15,17,22H,8-11,33H2,1-2H3,(H,35,37)
InChIKeyRAMXEPLPAMFMHR-UHFFFAOYSA-N
XLogP5.69
TPSA113.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.58
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-cyanophenyl]carbamate?
The IUPAC name of methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-cyanophenyl]carbamate (CID 140837036) is methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-cyanophenyl]carbamate.
What is the SMILES notation for methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-cyanophenyl]carbamate?
The canonical SMILES for methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-cyanophenyl]carbamate is COC(=O)Nc1c(C#N)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-cyanophenyl]carbamate?
The InChIKey is RAMXEPLPAMFMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O3/c1-38-23-13-20(12-21(31)15-23)26-17-34-27-7-6-18(14-25(27)29(26)36-10-8-22(33)9-11-36)24-5-3-4-19(16-32)28(24)35-30(37)39-2/h3-7,12-15,17,22H,8-11,33H2,1-2H3,(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]-6-cyanophenyl]carbamate?
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-6-cyanophenyl]carbamate has a molecular weight of 525.58 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-cyanophenyl]carbamate is sourced from PubChem (CID 140837036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).