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

C28H27ClFN5O2 — CID 155295544

IUPACmethyl N-[5-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4-chloro-3-pyridinyl]carbamate
SMILESCOC(=O)Nc1cncc(-c2ccc3ncc(-c4cc(C)cc(F)c4)c(N4CCC(N)CC4)c3c2)c1Cl
InChIInChI=1S/C28H27ClFN5O2/c1-16-9-18(11-19(30)10-16)23-14-33-24-4-3-17(12-21(24)27(23)35-7-5-20(31)6-8-35)22-13-32-15-25(26(22)29)34-28(36)37-2/h3-4,9-15,20H,5-8,31H2,1-2H3,(H,34,36)
InChIKeyGGMGIEVTVNAIRH-UHFFFAOYSA-N
MW520.01 g/mol
LogP6.17
Rot. Bonds4

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

methyl N-[5-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4-chloro-3-pyridinyl]carbamate (PubChem CID 155295544) has the molecular formula C28H27ClFN5O2 and a molecular weight of 520.01 g/mol. Its IUPAC name is methyl N-[5-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4-chloro-3-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4-chloro-3-pyridinyl]carbamate
PubChem CID155295544
Molecular FormulaC28H27ClFN5O2
Molecular Weight520.01 g/mol
Exact Mass519.18
IUPAC Namemethyl N-[5-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4-chloro-3-pyridinyl]carbamate
SMILESCOC(=O)Nc1cncc(-c2ccc3ncc(-c4cc(C)cc(F)c4)c(N4CCC(N)CC4)c3c2)c1Cl
InChIInChI=1S/C28H27ClFN5O2/c1-16-9-18(11-19(30)10-16)23-14-33-24-4-3-17(12-21(24)27(23)35-7-5-20(31)6-8-35)22-13-32-15-25(26(22)29)34-28(36)37-2/h3-4,9-15,20H,5-8,31H2,1-2H3,(H,34,36)
InChIKeyGGMGIEVTVNAIRH-UHFFFAOYSA-N
XLogP6.17
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.01
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl N-[5-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4-chloro-3-pyridinyl]carbamate with MolForge

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Related Compounds

N-[5-[4-(4-benzylpiperazin-1-yl)quinolin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44609547
N-(2-chloro-5-(4-(1-piperidinyl)-6-quinolinyl)-3-pyridinyl)-4-fluorobenzenesulfonamid
CID 44609543
N-[2-chloro-5-[4-(4-propan-2-ylpiperazin-1-yl)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44609544
4-[4-[(6-Quinolin-3-ylquinolin-4-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
CID 52947235
2-[4-[9-(4-Aminophenyl)-8-fluoro-2-oxopyrazino[2,3-c]quinolin-1-yl]piperidin-1-yl]acetonitrile
CID 137636943
2-[4-(8-Fluoro-2-oxo-9-pyridin-3-ylpyrazino[2,3-c]quinolin-1-yl)piperidin-1-yl]acetonitrile
CID 137642750
2-[4-(8-Fluoro-2-oxo-9-quinolin-3-ylpyrazino[2,3-c]quinolin-1-yl)piperidin-1-yl]acetonitrile
CID 137657755
2-[4-[8-Fluoro-9-(6-methyl-3-pyridinyl)-2-oxopyrazino[2,3-c]quinolin-1-yl]piperidin-1-yl]acetonitrile
CID 137661970
US9802918, Example 38
CID 124089584
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]carbamate
CID 134168299
1-[2-[4-(4-Aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-methoxyurea
CID 134168307
methyl N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-6-cyanophenyl]carbamate
CID 134168308

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4-chloro-3-pyridinyl]carbamate?
The IUPAC name of methyl N-[5-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4-chloro-3-pyridinyl]carbamate (CID 155295544) is methyl N-[5-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4-chloro-3-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[5-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4-chloro-3-pyridinyl]carbamate?
The canonical SMILES for methyl N-[5-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4-chloro-3-pyridinyl]carbamate is COC(=O)Nc1cncc(-c2ccc3ncc(-c4cc(C)cc(F)c4)c(N4CCC(N)CC4)c3c2)c1Cl.
What is the InChIKey of methyl N-[5-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4-chloro-3-pyridinyl]carbamate?
The InChIKey is GGMGIEVTVNAIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O2/c1-16-9-18(11-19(30)10-16)23-14-33-24-4-3-17(12-21(24)27(23)35-7-5-20(31)6-8-35)22-13-32-15-25(26(22)29)34-28(36)37-2/h3-4,9-15,20H,5-8,31H2,1-2H3,(H,34,36).
What are the key properties of methyl N-[5-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4-chloro-3-pyridinyl]carbamate?
methyl N-[5-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4-chloro-3-pyridinyl]carbamate has a molecular weight of 520.01 g/mol, XLogP of 6.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4-chloro-3-pyridinyl]carbamate is sourced from PubChem (CID 155295544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).