methyl N-[2-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-cyanophenyl]carbamate

C31H30FN5O3 — CID 140836965

About methyl N-[2-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-cyanophenyl]carbamate

methyl N-[2-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-cyanophenyl]carbamate (PubChem CID 140836965) has the molecular formula C31H30FN5O3 and a molecular weight of 539.61 g/mol. Its IUPAC name is methyl N-[2-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-cyanophenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-cyanophenyl]carbamate
• PubChem CID: 140836965
• Molecular Formula: C31H30FN5O3
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.23
• IUPAC Name: methyl N-[2-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-cyanophenyl]carbamate
• SMILES: COC(=O)Nc1c(C#N)cccc1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CC[C@@H](N)[C@H](OC)C3)c2c1
• InChI: InChI=1S/C31H30FN5O3/c1-18-11-21(13-22(32)12-18)25-16-35-27-8-7-19(23-6-4-5-20(15-33)29(23)36-31(38)40-3)14-24(27)30(25)37-10-9-26(34)28(17-37)39-2/h4-8,11-14,16,26,28H,9-10,17,34H2,1-3H3,(H,36,38)/t26-,28-/m1/s1
• InChIKey: DMRJPEQGTGMFOH-IXCJQBJRSA-N
• XLogP: 5.62
• TPSA: 113.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-cyanophenyl]carbamate?

The IUPAC name of methyl N-[2-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-cyanophenyl]carbamate (CID 140836965) is methyl N-[2-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-cyanophenyl]carbamate.

What is the SMILES notation for methyl N-[2-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-cyanophenyl]carbamate?

The canonical SMILES for methyl N-[2-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-cyanophenyl]carbamate is COC(=O)Nc1c(C#N)cccc1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CC[C@@H](N)[C@H](OC)C3)c2c1.

What is the InChIKey of methyl N-[2-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-cyanophenyl]carbamate?

The InChIKey is DMRJPEQGTGMFOH-IXCJQBJRSA-N. The full InChI is InChI=1S/C31H30FN5O3/c1-18-11-21(13-22(32)12-18)25-16-35-27-8-7-19(23-6-4-5-20(15-33)29(23)36-31(38)40-3)14-24(27)30(25)37-10-9-26(34)28(17-37)39-2/h4-8,11-14,16,26,28H,9-10,17,34H2,1-3H3,(H,36,38)/t26-,28-/m1/s1.

What are the key properties of methyl N-[2-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-cyanophenyl]carbamate?

methyl N-[2-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-cyanophenyl]carbamate has a molecular weight of 539.61 g/mol, XLogP of 5.62, 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-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-6-cyanophenyl]carbamate is sourced from PubChem (CID 140836965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).