tert-butyl 2-(piperidine-1-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate

C20H29N3O3 — CID 58006386

IUPACtert-butyl 2-(piperidine-1-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(C(=O)N3CCCCC3)nc2CC1
InChIInChI=1S/C20H29N3O3/c1-20(2,3)26-19(25)23-13-9-15-7-8-17(21-16(15)10-14-23)18(24)22-11-5-4-6-12-22/h7-8H,4-6,9-14H2,1-3H3
InChIKeyWPXRLAZGSFVCKI-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.04
Rot. Bonds1

About tert-butyl 2-(piperidine-1-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate

tert-butyl 2-(piperidine-1-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate (PubChem CID 58006386) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is tert-butyl 2-(piperidine-1-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(piperidine-1-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
PubChem CID58006386
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Nametert-butyl 2-(piperidine-1-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(C(=O)N3CCCCC3)nc2CC1
InChIInChI=1S/C20H29N3O3/c1-20(2,3)26-19(25)23-13-9-15-7-8-17(21-16(15)10-14-23)18(24)22-11-5-4-6-12-22/h7-8H,4-6,9-14H2,1-3H3
InChIKeyWPXRLAZGSFVCKI-UHFFFAOYSA-N
XLogP3.04
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-(piperidine-1-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate with MolForge

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Related Compounds

tert-butyl 3-chloro-2-piperidin-1-yl-6,8,9,10-tetrahydro-5H-pyrido[3,2-d]azocine-7-carboxylate
CID 143612148
tert-butyl 2-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 58006403
tert-butyl 2-(1,1-difluoroethylsulfonyloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 89260936
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
azane;tert-butyl piperidine-1-carboxylate
CID 134583959
tert-butyl (9S)-9-methyl-2-piperidin-1-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 58006353
tert-butyl 4-(6-aminopyridine-2-carbonyl)piperazine-1-carboxylate
CID 134342426
tert-butyl 4-(6-bromopyridine-2-carbonyl)piperazine-1-carboxylate
CID 58229734
tert-butyl 2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate;tert-butyl 2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 159153950
tert-butyl 2-(hydroxymethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 118681345
tert-butyl 2-[(3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 154220323
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(piperidine-1-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?
The IUPAC name of tert-butyl 2-(piperidine-1-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate (CID 58006386) is tert-butyl 2-(piperidine-1-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(piperidine-1-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?
The canonical SMILES for tert-butyl 2-(piperidine-1-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(C(=O)N3CCCCC3)nc2CC1.
What is the InChIKey of tert-butyl 2-(piperidine-1-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?
The InChIKey is WPXRLAZGSFVCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-20(2,3)26-19(25)23-13-9-15-7-8-17(21-16(15)10-14-23)18(24)22-11-5-4-6-12-22/h7-8H,4-6,9-14H2,1-3H3.
What are the key properties of tert-butyl 2-(piperidine-1-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?
tert-butyl 2-(piperidine-1-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(piperidine-1-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate is sourced from PubChem (CID 58006386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).