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

C30H29F3N4O3 — CID 140837197

IUPACmethyl N-[2-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate
SMILESCOC(=O)Nc1c(F)cc(F)cc1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CC[C@@H](N)[C@H](OC)C3)c2c1
InChIInChI=1S/C30H29F3N4O3/c1-16-8-18(10-19(31)9-16)23-14-35-26-5-4-17(21-12-20(32)13-24(33)28(21)36-30(38)40-3)11-22(26)29(23)37-7-6-25(34)27(15-37)39-2/h4-5,8-14,25,27H,6-7,15,34H2,1-3H3,(H,36,38)/t25-,27-/m1/s1
InChIKeyMTMVZIIDYDWIKZ-XNMGPUDCSA-N
MW550.58 g/mol
LogP6.03
Rot. Bonds5

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

methyl N-[2-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate (PubChem CID 140837197) has the molecular formula C30H29F3N4O3 and a molecular weight of 550.58 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]-4,6-difluorophenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate
PubChem CID140837197
Molecular FormulaC30H29F3N4O3
Molecular Weight550.58 g/mol
Exact Mass550.22
IUPAC Namemethyl N-[2-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate
SMILESCOC(=O)Nc1c(F)cc(F)cc1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CC[C@@H](N)[C@H](OC)C3)c2c1
InChIInChI=1S/C30H29F3N4O3/c1-16-8-18(10-19(31)9-16)23-14-35-26-5-4-17(21-12-20(32)13-24(33)28(21)36-30(38)40-3)11-22(26)29(23)37-7-6-25(34)27(15-37)39-2/h4-5,8-14,25,27H,6-7,15,34H2,1-3H3,(H,36,38)/t25-,27-/m1/s1
InChIKeyMTMVZIIDYDWIKZ-XNMGPUDCSA-N
XLogP6.03
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.58
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-4,6-difluorophenyl]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]-4,6-difluorophenyl]carbamate (CID 140837197) is methyl N-[2-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]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]-4,6-difluorophenyl]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]-4,6-difluorophenyl]carbamate is COC(=O)Nc1c(F)cc(F)cc1-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]-4,6-difluorophenyl]carbamate?
The InChIKey is MTMVZIIDYDWIKZ-XNMGPUDCSA-N. The full InChI is InChI=1S/C30H29F3N4O3/c1-16-8-18(10-19(31)9-16)23-14-35-26-5-4-17(21-12-20(32)13-24(33)28(21)36-30(38)40-3)11-22(26)29(23)37-7-6-25(34)27(15-37)39-2/h4-5,8-14,25,27H,6-7,15,34H2,1-3H3,(H,36,38)/t25-,27-/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]-4,6-difluorophenyl]carbamate?
methyl N-[2-[4-[(3R,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate has a molecular weight of 550.58 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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]-4,6-difluorophenyl]carbamate is sourced from PubChem (CID 140837197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).