tert-butyl N-[[3-chloro-5-[(2-methoxyquinolin-3-yl)methyl]-2-pyridinyl]methyl]carbamate

C22H24ClN3O3 — CID 166457915

IUPACtert-butyl N-[[3-chloro-5-[(2-methoxyquinolin-3-yl)methyl]-2-pyridinyl]methyl]carbamate
SMILESCOc1nc2ccccc2cc1Cc1cnc(CNC(=O)OC(C)(C)C)c(Cl)c1
InChIInChI=1S/C22H24ClN3O3/c1-22(2,3)29-21(27)25-13-19-17(23)10-14(12-24-19)9-16-11-15-7-5-6-8-18(15)26-20(16)28-4/h5-8,10-12H,9,13H2,1-4H3,(H,25,27)
InChIKeyJGFIESLQMHIGJO-UHFFFAOYSA-N
MW413.91 g/mol
LogP4.91
Rot. Bonds5

About tert-butyl N-[[3-chloro-5-[(2-methoxyquinolin-3-yl)methyl]-2-pyridinyl]methyl]carbamate

tert-butyl N-[[3-chloro-5-[(2-methoxyquinolin-3-yl)methyl]-2-pyridinyl]methyl]carbamate (PubChem CID 166457915) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is tert-butyl N-[[3-chloro-5-[(2-methoxyquinolin-3-yl)methyl]-2-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-chloro-5-[(2-methoxyquinolin-3-yl)methyl]-2-pyridinyl]methyl]carbamate
PubChem CID166457915
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Nametert-butyl N-[[3-chloro-5-[(2-methoxyquinolin-3-yl)methyl]-2-pyridinyl]methyl]carbamate
SMILESCOc1nc2ccccc2cc1Cc1cnc(CNC(=O)OC(C)(C)C)c(Cl)c1
InChIInChI=1S/C22H24ClN3O3/c1-22(2,3)29-21(27)25-13-19-17(23)10-14(12-24-19)9-16-11-15-7-5-6-8-18(15)26-20(16)28-4/h5-8,10-12H,9,13H2,1-4H3,(H,25,27)
InChIKeyJGFIESLQMHIGJO-UHFFFAOYSA-N
XLogP4.91
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[3-chloro-5-[(2-methoxyquinolin-3-yl)methyl]-2-pyridinyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3-chloroquinoxalin-2-yl)methyl]carbamate
CID 117274297
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]quinoline-2-carboxylic acid
CID 177053270
3-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyquinoline
CID 166457860
methyl 4-[(2-methoxyquinolin-3-yl)methyl]benzoate
CID 166457894
tert-butyl N-(2-oxo-3-quinolin-3-ylpropyl)carbamate
CID 59029475
tert-butyl N-(acridin-4-ylmethyl)carbamate
CID 154037573
tert-butyl N-[2-(quinolin-3-ylmethyl)butyl]carbamate
CID 139378061
tert-butyl N-[[4-[2-[benzyl(methyl)amino]-2-oxoethyl]-6,7-dimethoxyisoquinolin-1-yl]methyl]carbamate
CID 68613397
tert-butyl N-[2-[3-(4-methoxyphenyl)quinolin-2-yl]ethyl]carbamate
CID 69031799
tert-butyl N-[[3-(methoxymethyl)-5-methyl-2-pyridinyl]methyl]carbamate
CID 144897825
tert-butyl N-[[5-[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]-3-methoxypyrazin-2-yl]methyl]carbamate
CID 175513075
tert-butyl N-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamate
CID 20610080

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-chloro-5-[(2-methoxyquinolin-3-yl)methyl]-2-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-chloro-5-[(2-methoxyquinolin-3-yl)methyl]-2-pyridinyl]methyl]carbamate (CID 166457915) is tert-butyl N-[[3-chloro-5-[(2-methoxyquinolin-3-yl)methyl]-2-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-chloro-5-[(2-methoxyquinolin-3-yl)methyl]-2-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-chloro-5-[(2-methoxyquinolin-3-yl)methyl]-2-pyridinyl]methyl]carbamate is COc1nc2ccccc2cc1Cc1cnc(CNC(=O)OC(C)(C)C)c(Cl)c1.
What is the InChIKey of tert-butyl N-[[3-chloro-5-[(2-methoxyquinolin-3-yl)methyl]-2-pyridinyl]methyl]carbamate?
The InChIKey is JGFIESLQMHIGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-22(2,3)29-21(27)25-13-19-17(23)10-14(12-24-19)9-16-11-15-7-5-6-8-18(15)26-20(16)28-4/h5-8,10-12H,9,13H2,1-4H3,(H,25,27).
What are the key properties of tert-butyl N-[[3-chloro-5-[(2-methoxyquinolin-3-yl)methyl]-2-pyridinyl]methyl]carbamate?
tert-butyl N-[[3-chloro-5-[(2-methoxyquinolin-3-yl)methyl]-2-pyridinyl]methyl]carbamate has a molecular weight of 413.91 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-chloro-5-[(2-methoxyquinolin-3-yl)methyl]-2-pyridinyl]methyl]carbamate is sourced from PubChem (CID 166457915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).