tert-butyl N-[(1S,3R)-3-(7-chloro-2,6-naphthyridin-1-yl)cyclopentyl]carbamate

C18H22ClN3O2 — CID 178017165

IUPACtert-butyl N-[(1S,3R)-3-(7-chloro-2,6-naphthyridin-1-yl)cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@@H](c2nccc3cnc(Cl)cc23)C1
InChIInChI=1S/C18H22ClN3O2/c1-18(2,3)24-17(23)22-13-5-4-11(8-13)16-14-9-15(19)21-10-12(14)6-7-20-16/h6-7,9-11,13H,4-5,8H2,1-3H3,(H,22,23)/t11-,13+/m1/s1
InChIKeyIBTQKNHVKRHKTL-YPMHNXCESA-N
MW347.85 g/mol
LogP4.44
Rot. Bonds2

About tert-butyl N-[(1S,3R)-3-(7-chloro-2,6-naphthyridin-1-yl)cyclopentyl]carbamate

tert-butyl N-[(1S,3R)-3-(7-chloro-2,6-naphthyridin-1-yl)cyclopentyl]carbamate (PubChem CID 178017165) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-3-(7-chloro-2,6-naphthyridin-1-yl)cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3R)-3-(7-chloro-2,6-naphthyridin-1-yl)cyclopentyl]carbamate
PubChem CID178017165
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Nametert-butyl N-[(1S,3R)-3-(7-chloro-2,6-naphthyridin-1-yl)cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@@H](c2nccc3cnc(Cl)cc23)C1
InChIInChI=1S/C18H22ClN3O2/c1-18(2,3)24-17(23)22-13-5-4-11(8-13)16-14-9-15(19)21-10-12(14)6-7-20-16/h6-7,9-11,13H,4-5,8H2,1-3H3,(H,22,23)/t11-,13+/m1/s1
InChIKeyIBTQKNHVKRHKTL-YPMHNXCESA-N
XLogP4.44
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(7-chloro-2,6-naphthyridin-1-yl)cyclohexyl]-N-(2-hydroxyethyl)carbamate
CID 178016977
tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate
CID 86656708
tert-butyl N-[(1R,3S)-3-(4-chlorophenyl)cyclohexyl]carbamate
CID 139378065
tert-butyl N-[4-[(5-amino-2-chloro-4-pyridinyl)amino]cyclohexyl]carbamate
CID 163220169
tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853
tert-butyl N-[(1R)-3-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]cyclopentyl]carbamate;2-(4-chloro-6-fluoroquinazolin-2-yl)phenol
CID 158250863
tert-butyl N-[1-(6-aminoisoquinolin-1-yl)piperidin-4-yl]carbamate
CID 138048047
tert-butyl N-[(1S,3R)-3-[(3-acetyl-2-methoxy-4-pyridinyl)oxy]cyclopentyl]carbamate
CID 170602428
6-chloro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylic acid
CID 166590618
tert-butyl N-[4-[(6-chloro-3-nitroso-2H-pyrazolo[4,3-c]pyridin-1-ium-1-yl)methyl]cyclohexyl]carbamate
CID 140737533
tert-butyl (3R)-4-(7-chloro-2,6-naphthyridin-1-yl)-3-methyl-1,4-diazepane-1-carboxylate
CID 178017026
tert-butyl N-[(1R,3R)-3-[(5-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]carbamate
CID 146502731

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R)-3-(7-chloro-2,6-naphthyridin-1-yl)cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3R)-3-(7-chloro-2,6-naphthyridin-1-yl)cyclopentyl]carbamate (CID 178017165) is tert-butyl N-[(1S,3R)-3-(7-chloro-2,6-naphthyridin-1-yl)cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3R)-3-(7-chloro-2,6-naphthyridin-1-yl)cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3R)-3-(7-chloro-2,6-naphthyridin-1-yl)cyclopentyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC[C@@H](c2nccc3cnc(Cl)cc23)C1.
What is the InChIKey of tert-butyl N-[(1S,3R)-3-(7-chloro-2,6-naphthyridin-1-yl)cyclopentyl]carbamate?
The InChIKey is IBTQKNHVKRHKTL-YPMHNXCESA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-18(2,3)24-17(23)22-13-5-4-11(8-13)16-14-9-15(19)21-10-12(14)6-7-20-16/h6-7,9-11,13H,4-5,8H2,1-3H3,(H,22,23)/t11-,13+/m1/s1.
What are the key properties of tert-butyl N-[(1S,3R)-3-(7-chloro-2,6-naphthyridin-1-yl)cyclopentyl]carbamate?
tert-butyl N-[(1S,3R)-3-(7-chloro-2,6-naphthyridin-1-yl)cyclopentyl]carbamate has a molecular weight of 347.85 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3R)-3-(7-chloro-2,6-naphthyridin-1-yl)cyclopentyl]carbamate is sourced from PubChem (CID 178017165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).