tert-butyl N-[[1-[(3-chloro-4-methylquinolin-2-yl)methyl]piperidin-3-yl]methyl]carbamate

C22H30ClN3O2 — CID 60587914

IUPACtert-butyl N-[[1-[(3-chloro-4-methylquinolin-2-yl)methyl]piperidin-3-yl]methyl]carbamate
SMILESCc1c(Cl)c(CN2CCCC(CNC(=O)OC(C)(C)C)C2)nc2ccccc12
InChIInChI=1S/C22H30ClN3O2/c1-15-17-9-5-6-10-18(17)25-19(20(15)23)14-26-11-7-8-16(13-26)12-24-21(27)28-22(2,3)4/h5-6,9-10,16H,7-8,11-14H2,1-4H3,(H,24,27)
InChIKeyWPQAMCUXNRQWLP-UHFFFAOYSA-N
MW403.95 g/mol
LogP4.93
Rot. Bonds4

About tert-butyl N-[[1-[(3-chloro-4-methylquinolin-2-yl)methyl]piperidin-3-yl]methyl]carbamate

tert-butyl N-[[1-[(3-chloro-4-methylquinolin-2-yl)methyl]piperidin-3-yl]methyl]carbamate (PubChem CID 60587914) has the molecular formula C22H30ClN3O2 and a molecular weight of 403.95 g/mol. Its IUPAC name is tert-butyl N-[[1-[(3-chloro-4-methylquinolin-2-yl)methyl]piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[(3-chloro-4-methylquinolin-2-yl)methyl]piperidin-3-yl]methyl]carbamate
PubChem CID60587914
Molecular FormulaC22H30ClN3O2
Molecular Weight403.95 g/mol
Exact Mass403.20
IUPAC Nametert-butyl N-[[1-[(3-chloro-4-methylquinolin-2-yl)methyl]piperidin-3-yl]methyl]carbamate
SMILESCc1c(Cl)c(CN2CCCC(CNC(=O)OC(C)(C)C)C2)nc2ccccc12
InChIInChI=1S/C22H30ClN3O2/c1-15-17-9-5-6-10-18(17)25-19(20(15)23)14-26-11-7-8-16(13-26)12-24-21(27)28-22(2,3)4/h5-6,9-10,16H,7-8,11-14H2,1-4H3,(H,24,27)
InChIKeyWPQAMCUXNRQWLP-UHFFFAOYSA-N
XLogP4.93
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.95
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-[[(3S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-3-yl]methyl]carbamate
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(3S)-1-[(3-chloro-4-methylquinolin-2-yl)methyl]pyrrolidin-3-amine
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tert-butyl N-[[1-[3-(2-chloroanilino)-3-oxopropyl]piperidin-3-yl]methyl]carbamate
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tert-butyl N-[[(3R)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]methyl]carbamate
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tert-butyl N-[[(3R)-1-(2-chloropyrimidin-4-yl)piperidin-3-yl]methyl]carbamate
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tert-butyl N-[[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 22115371
tert-butyl N-[[(3R)-1-[(6-bromo-3-pyridinyl)methyl]piperidin-3-yl]methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[(3-chloro-4-methylquinolin-2-yl)methyl]piperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[(3-chloro-4-methylquinolin-2-yl)methyl]piperidin-3-yl]methyl]carbamate (CID 60587914) is tert-butyl N-[[1-[(3-chloro-4-methylquinolin-2-yl)methyl]piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[(3-chloro-4-methylquinolin-2-yl)methyl]piperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[(3-chloro-4-methylquinolin-2-yl)methyl]piperidin-3-yl]methyl]carbamate is Cc1c(Cl)c(CN2CCCC(CNC(=O)OC(C)(C)C)C2)nc2ccccc12.
What is the InChIKey of tert-butyl N-[[1-[(3-chloro-4-methylquinolin-2-yl)methyl]piperidin-3-yl]methyl]carbamate?
The InChIKey is WPQAMCUXNRQWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O2/c1-15-17-9-5-6-10-18(17)25-19(20(15)23)14-26-11-7-8-16(13-26)12-24-21(27)28-22(2,3)4/h5-6,9-10,16H,7-8,11-14H2,1-4H3,(H,24,27).
What are the key properties of tert-butyl N-[[1-[(3-chloro-4-methylquinolin-2-yl)methyl]piperidin-3-yl]methyl]carbamate?
tert-butyl N-[[1-[(3-chloro-4-methylquinolin-2-yl)methyl]piperidin-3-yl]methyl]carbamate has a molecular weight of 403.95 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[(3-chloro-4-methylquinolin-2-yl)methyl]piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 60587914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).