tert-butyl N-[1-[5-[[6-chloro-4-(methylaminomethyl)-2-pyridinyl]oxy]-2-pyridinyl]piperidin-4-yl]carbamate

C22H30ClN5O3 — CID 146251901

IUPACtert-butyl N-[1-[5-[[6-chloro-4-(methylaminomethyl)-2-pyridinyl]oxy]-2-pyridinyl]piperidin-4-yl]carbamate
SMILESCNCc1cc(Cl)nc(Oc2ccc(N3CCC(NC(=O)OC(C)(C)C)CC3)nc2)c1
InChIInChI=1S/C22H30ClN5O3/c1-22(2,3)31-21(29)26-16-7-9-28(10-8-16)19-6-5-17(14-25-19)30-20-12-15(13-24-4)11-18(23)27-20/h5-6,11-12,14,16,24H,7-10,13H2,1-4H3,(H,26,29)
InChIKeyJQBMUGJAWUQMHQ-UHFFFAOYSA-N
MW447.97 g/mol
LogP4.14
Rot. Bonds6

About tert-butyl N-[1-[5-[[6-chloro-4-(methylaminomethyl)-2-pyridinyl]oxy]-2-pyridinyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[5-[[6-chloro-4-(methylaminomethyl)-2-pyridinyl]oxy]-2-pyridinyl]piperidin-4-yl]carbamate (PubChem CID 146251901) has the molecular formula C22H30ClN5O3 and a molecular weight of 447.97 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[[6-chloro-4-(methylaminomethyl)-2-pyridinyl]oxy]-2-pyridinyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[[6-chloro-4-(methylaminomethyl)-2-pyridinyl]oxy]-2-pyridinyl]piperidin-4-yl]carbamate
PubChem CID146251901
Molecular FormulaC22H30ClN5O3
Molecular Weight447.97 g/mol
Exact Mass447.20
IUPAC Nametert-butyl N-[1-[5-[[6-chloro-4-(methylaminomethyl)-2-pyridinyl]oxy]-2-pyridinyl]piperidin-4-yl]carbamate
SMILESCNCc1cc(Cl)nc(Oc2ccc(N3CCC(NC(=O)OC(C)(C)C)CC3)nc2)c1
InChIInChI=1S/C22H30ClN5O3/c1-22(2,3)31-21(29)26-16-7-9-28(10-8-16)19-6-5-17(14-25-19)30-20-12-15(13-24-4)11-18(23)27-20/h5-6,11-12,14,16,24H,7-10,13H2,1-4H3,(H,26,29)
InChIKeyJQBMUGJAWUQMHQ-UHFFFAOYSA-N
XLogP4.14
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-chloro-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxypyridine-4-carboxylate
CID 146241669
tert-butyl N-[1-(4-butoxy-6-chloro-2-pyridinyl)piperidin-4-yl]carbamate
CID 177282726
tert-butyl N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]carbamate
CID 50986487
tert-butyl N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 86625881
tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 133400783
tert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)piperidin-4-yl]carbamate
CID 51119765
tert-butyl N-[1-(4-chloro-6-methoxypyrimidin-2-yl)piperidin-4-yl]carbamate
CID 86709788
tert-butyl N-[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 71634683
tert-butyl N-[(3R)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 71634685
[2-(3,5-dichlorophenyl)-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl] ethanesulfonate
CID 175111446
tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate
CID 86656708
tert-butyl N-(1-quinoxalin-2-ylpiperidin-4-yl)carbamate
CID 71632141

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[[6-chloro-4-(methylaminomethyl)-2-pyridinyl]oxy]-2-pyridinyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-[[6-chloro-4-(methylaminomethyl)-2-pyridinyl]oxy]-2-pyridinyl]piperidin-4-yl]carbamate (CID 146251901) is tert-butyl N-[1-[5-[[6-chloro-4-(methylaminomethyl)-2-pyridinyl]oxy]-2-pyridinyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-[[6-chloro-4-(methylaminomethyl)-2-pyridinyl]oxy]-2-pyridinyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-[[6-chloro-4-(methylaminomethyl)-2-pyridinyl]oxy]-2-pyridinyl]piperidin-4-yl]carbamate is CNCc1cc(Cl)nc(Oc2ccc(N3CCC(NC(=O)OC(C)(C)C)CC3)nc2)c1.
What is the InChIKey of tert-butyl N-[1-[5-[[6-chloro-4-(methylaminomethyl)-2-pyridinyl]oxy]-2-pyridinyl]piperidin-4-yl]carbamate?
The InChIKey is JQBMUGJAWUQMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O3/c1-22(2,3)31-21(29)26-16-7-9-28(10-8-16)19-6-5-17(14-25-19)30-20-12-15(13-24-4)11-18(23)27-20/h5-6,11-12,14,16,24H,7-10,13H2,1-4H3,(H,26,29).
What are the key properties of tert-butyl N-[1-[5-[[6-chloro-4-(methylaminomethyl)-2-pyridinyl]oxy]-2-pyridinyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[5-[[6-chloro-4-(methylaminomethyl)-2-pyridinyl]oxy]-2-pyridinyl]piperidin-4-yl]carbamate has a molecular weight of 447.97 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[[6-chloro-4-(methylaminomethyl)-2-pyridinyl]oxy]-2-pyridinyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 146251901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).