3-[4-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(methoxymethoxy)benzonitrile

C30H28F2N4O3 — CID 140844138

About 3-[4-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(methoxymethoxy)benzonitrile

3-[4-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(methoxymethoxy)benzonitrile (PubChem CID 140844138) has the molecular formula C30H28F2N4O3 and a molecular weight of 530.58 g/mol. Its IUPAC name is 3-[4-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(methoxymethoxy)benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(methoxymethoxy)benzonitrile
• PubChem CID: 140844138
• Molecular Formula: C30H28F2N4O3
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.21
• IUPAC Name: 3-[4-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(methoxymethoxy)benzonitrile
• SMILES: COCOc1c(C#N)cccc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CC[C@H](N)[C@H](OC)C3)c2c1
• InChI: InChI=1S/C30H28F2N4O3/c1-37-17-39-30-19(14-33)4-3-5-23(30)18-6-7-27-24(12-18)29(36-9-8-26(34)28(16-36)38-2)25(15-35-27)20-10-21(31)13-22(32)11-20/h3-7,10-13,15,26,28H,8-9,16-17,34H2,1-2H3/t26-,28+/m0/s1
• InChIKey: YZICXZWMZPMDCN-XTEPFMGCSA-N
• XLogP: 5.25
• TPSA: 93.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(methoxymethoxy)benzonitrile?

The IUPAC name of 3-[4-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(methoxymethoxy)benzonitrile (CID 140844138) is 3-[4-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(methoxymethoxy)benzonitrile.

What is the SMILES notation for 3-[4-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(methoxymethoxy)benzonitrile?

The canonical SMILES for 3-[4-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(methoxymethoxy)benzonitrile is COCOc1c(C#N)cccc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CC[C@H](N)[C@H](OC)C3)c2c1.

What is the InChIKey of 3-[4-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(methoxymethoxy)benzonitrile?

The InChIKey is YZICXZWMZPMDCN-XTEPFMGCSA-N. The full InChI is InChI=1S/C30H28F2N4O3/c1-37-17-39-30-19(14-33)4-3-5-23(30)18-6-7-27-24(12-18)29(36-9-8-26(34)28(16-36)38-2)25(15-35-27)20-10-21(31)13-22(32)11-20/h3-7,10-13,15,26,28H,8-9,16-17,34H2,1-2H3/t26-,28+/m0/s1.

What are the key properties of 3-[4-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(methoxymethoxy)benzonitrile?

3-[4-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(methoxymethoxy)benzonitrile has a molecular weight of 530.58 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-(methoxymethoxy)benzonitrile is sourced from PubChem (CID 140844138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).