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

C28H27ClFN5O2 — CID 140836980

IUPACmethyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]carbamate
SMILESCOC(=O)Nc1c(Cl)cncc1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C28H27ClFN5O2/c1-16-9-18(11-19(30)10-16)23-14-33-25-4-3-17(12-21(25)27(23)35-7-5-20(31)6-8-35)22-13-32-15-24(29)26(22)34-28(36)37-2/h3-4,9-15,20H,5-8,31H2,1-2H3,(H,32,34,36)
InChIKeyYNILZIPEDUGRBL-UHFFFAOYSA-N
MW520.01 g/mol
LogP6.17
Rot. Bonds4

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

methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]carbamate (PubChem CID 140836980) has the molecular formula C28H27ClFN5O2 and a molecular weight of 520.01 g/mol. Its IUPAC name is methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]carbamate
PubChem CID140836980
Molecular FormulaC28H27ClFN5O2
Molecular Weight520.01 g/mol
Exact Mass519.18
IUPAC Namemethyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]carbamate
SMILESCOC(=O)Nc1c(Cl)cncc1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C28H27ClFN5O2/c1-16-9-18(11-19(30)10-16)23-14-33-25-4-3-17(12-21(25)27(23)35-7-5-20(31)6-8-35)22-13-32-15-24(29)26(22)34-28(36)37-2/h3-4,9-15,20H,5-8,31H2,1-2H3,(H,32,34,36)
InChIKeyYNILZIPEDUGRBL-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-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]carbamate with MolForge

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Related Compounds

6-(4-Chlorophenyl)-n-(4-(4-methylpiperazin-1-yl)phenyl)quinolin-4-amine
CID 11575548
1-(3-chloro-4-fluorophenyl)-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51350923
2-acetyl-10-[(2-chloro-4-pyridinyl)methylamino]-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-8-carbonitrile
CID 117830507
2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid
CID 126530757
3-chloro-6-(2-ethoxypyrimidin-5-yl)-N-[(1R)-1-(2-fluorophenyl)ethyl]quinolin-4-amine
CID 126531516
N-(2-chloro-4-fluorophenyl)-7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-amine
CID 44532471
N-(2-chloro-4-fluorophenyl)-7-[3-(piperidin-1-ylmethyl)phenyl]quinolin-4-amine
CID 44532472
8-(3-Chloro-5-quinolin-8-yl-4-pyridinyl)-2,8-diazaspiro[4.5]decan-1-one
CID 162644818
6-chloro-2-[(E)-2-(5-fluoro-2-pyridinyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine
CID 162659280
6-chloro-2-[(E)-2-(6-fluoro-3-pyridinyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine
CID 162660535
6-chloro-2-[(E)-2-(3-fluoro-4-pyridinyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine
CID 162672681
6-chloro-2-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine
CID 162674686

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]carbamate?
The IUPAC name of methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]carbamate (CID 140836980) is methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]carbamate?
The canonical SMILES for methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]carbamate is COC(=O)Nc1c(Cl)cncc1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CCC(N)CC3)c2c1.
What is the InChIKey of methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]carbamate?
The InChIKey is YNILZIPEDUGRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O2/c1-16-9-18(11-19(30)10-16)23-14-33-25-4-3-17(12-21(25)27(23)35-7-5-20(31)6-8-35)22-13-32-15-24(29)26(22)34-28(36)37-2/h3-4,9-15,20H,5-8,31H2,1-2H3,(H,32,34,36).
What are the key properties of methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]carbamate?
methyl N-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-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-[3-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-5-chloro-4-pyridinyl]carbamate is sourced from PubChem (CID 140836980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).