tert-butyl 3-chloro-2-piperidin-1-yl-6,8,9,10-tetrahydro-5H-pyrido[3,2-d]azocine-7-carboxylate

C20H30ClN3O2 — CID 143612148

IUPACtert-butyl 3-chloro-2-piperidin-1-yl-6,8,9,10-tetrahydro-5H-pyrido[3,2-d]azocine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2nc(N3CCCCC3)c(Cl)cc2CC1
InChIInChI=1S/C20H30ClN3O2/c1-20(2,3)26-19(25)24-12-7-8-17-15(9-13-24)14-16(21)18(22-17)23-10-5-4-6-11-23/h14H,4-13H2,1-3H3
InChIKeyCJCJLPROHHPEBD-UHFFFAOYSA-N
MW379.93 g/mol
LogP4.45
Rot. Bonds1

About tert-butyl 3-chloro-2-piperidin-1-yl-6,8,9,10-tetrahydro-5H-pyrido[3,2-d]azocine-7-carboxylate

tert-butyl 3-chloro-2-piperidin-1-yl-6,8,9,10-tetrahydro-5H-pyrido[3,2-d]azocine-7-carboxylate (PubChem CID 143612148) has the molecular formula C20H30ClN3O2 and a molecular weight of 379.93 g/mol. Its IUPAC name is tert-butyl 3-chloro-2-piperidin-1-yl-6,8,9,10-tetrahydro-5H-pyrido[3,2-d]azocine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-chloro-2-piperidin-1-yl-6,8,9,10-tetrahydro-5H-pyrido[3,2-d]azocine-7-carboxylate
PubChem CID143612148
Molecular FormulaC20H30ClN3O2
Molecular Weight379.93 g/mol
Exact Mass379.20
IUPAC Nametert-butyl 3-chloro-2-piperidin-1-yl-6,8,9,10-tetrahydro-5H-pyrido[3,2-d]azocine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2nc(N3CCCCC3)c(Cl)cc2CC1
InChIInChI=1S/C20H30ClN3O2/c1-20(2,3)26-19(25)24-12-7-8-17-15(9-13-24)14-16(21)18(22-17)23-10-5-4-6-11-23/h14H,4-13H2,1-3H3
InChIKeyCJCJLPROHHPEBD-UHFFFAOYSA-N
XLogP4.45
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.93
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-chloro-2-piperidin-1-yl-6,8,9,10-tetrahydro-5H-pyrido[3,2-d]azocine-7-carboxylate with MolForge

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Related Compounds

tert-butyl 2-(piperidine-1-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 58006386
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CID 166460288
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl 4-(6-bromo-3-chloroquinolin-2-yl)piperazine-1-carboxylate
CID 166485382
azane;tert-butyl piperidine-1-carboxylate
CID 134583959
tert-butyl 2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 46261777
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl 7-chloro-8-morpholin-4-yl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate
CID 67279788
tert-butyl 4-(3-chloro-6,7-dimethylquinoxalin-2-yl)piperazine-1-carboxylate
CID 166485451
tert-butyl (9S)-9-methyl-2-piperidin-1-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 58006353
tert-butyl 2-methoxy-3-nitro-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 130246101
tert-butyl 4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylate
CID 91527425

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-chloro-2-piperidin-1-yl-6,8,9,10-tetrahydro-5H-pyrido[3,2-d]azocine-7-carboxylate?
The IUPAC name of tert-butyl 3-chloro-2-piperidin-1-yl-6,8,9,10-tetrahydro-5H-pyrido[3,2-d]azocine-7-carboxylate (CID 143612148) is tert-butyl 3-chloro-2-piperidin-1-yl-6,8,9,10-tetrahydro-5H-pyrido[3,2-d]azocine-7-carboxylate.
What is the SMILES notation for tert-butyl 3-chloro-2-piperidin-1-yl-6,8,9,10-tetrahydro-5H-pyrido[3,2-d]azocine-7-carboxylate?
The canonical SMILES for tert-butyl 3-chloro-2-piperidin-1-yl-6,8,9,10-tetrahydro-5H-pyrido[3,2-d]azocine-7-carboxylate is CC(C)(C)OC(=O)N1CCCc2nc(N3CCCCC3)c(Cl)cc2CC1.
What is the InChIKey of tert-butyl 3-chloro-2-piperidin-1-yl-6,8,9,10-tetrahydro-5H-pyrido[3,2-d]azocine-7-carboxylate?
The InChIKey is CJCJLPROHHPEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O2/c1-20(2,3)26-19(25)24-12-7-8-17-15(9-13-24)14-16(21)18(22-17)23-10-5-4-6-11-23/h14H,4-13H2,1-3H3.
What are the key properties of tert-butyl 3-chloro-2-piperidin-1-yl-6,8,9,10-tetrahydro-5H-pyrido[3,2-d]azocine-7-carboxylate?
tert-butyl 3-chloro-2-piperidin-1-yl-6,8,9,10-tetrahydro-5H-pyrido[3,2-d]azocine-7-carboxylate has a molecular weight of 379.93 g/mol, XLogP of 4.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-chloro-2-piperidin-1-yl-6,8,9,10-tetrahydro-5H-pyrido[3,2-d]azocine-7-carboxylate is sourced from PubChem (CID 143612148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).