tert-butyl (9S)-9-methyl-2-piperidin-1-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate

C20H31N3O2 — CID 58006353

IUPACtert-butyl (9S)-9-methyl-2-piperidin-1-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCc2ccc(N3CCCCC3)nc21
InChIInChI=1S/C20H31N3O2/c1-15-14-23(19(24)25-20(2,3)4)13-10-16-8-9-17(21-18(15)16)22-11-6-5-7-12-22/h8-9,15H,5-7,10-14H2,1-4H3/t15-/m0/s1
InChIKeyMIOLMJLDCDYROO-HNNXBMFYSA-N
MW345.49 g/mol
LogP3.97
Rot. Bonds1

About tert-butyl (9S)-9-methyl-2-piperidin-1-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate

tert-butyl (9S)-9-methyl-2-piperidin-1-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate (PubChem CID 58006353) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is tert-butyl (9S)-9-methyl-2-piperidin-1-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (9S)-9-methyl-2-piperidin-1-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
PubChem CID58006353
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Nametert-butyl (9S)-9-methyl-2-piperidin-1-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCc2ccc(N3CCCCC3)nc21
InChIInChI=1S/C20H31N3O2/c1-15-14-23(19(24)25-20(2,3)4)13-10-16-8-9-17(21-18(15)16)22-11-6-5-7-12-22/h8-9,15H,5-7,10-14H2,1-4H3/t15-/m0/s1
InChIKeyMIOLMJLDCDYROO-HNNXBMFYSA-N
XLogP3.97
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (9S)-9-methyl-2-piperidin-1-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate with MolForge

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Related Compounds

tert-butyl (9S)-2-(4-fluoropiperidin-1-yl)-9-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 58006308
tert-butyl 2-piperidin-1-yl-9-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 58006435
tert-butyl (9S)-2-[ethyl(methyl)amino]-9-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate;tert-butyl (9R)-2-[ethyl(methyl)amino]-9-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate;methane
CID 158052304
tert-butyl 4-[(7R)-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]piperazine-1-carboxylate
CID 91666158
tert-butyl 2-(piperidine-1-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 58006386
9-methyl-2-piperidin-1-yl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine
CID 24958910
tert-butyl 2-chloro-4-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-6-carboxylate
CID 138670645
(9S)-9-methyl-2-piperidin-1-yl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine;dihydrochloride
CID 68952147
tert-butyl 4-[(8S)-6-(8-cyano-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl]piperazine-1-carboxylate
CID 162714950
tert-butyl 4-(6-pyrrolidin-1-yl-2-pyridinyl)piperidine-1-carboxylate
CID 163230097
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 3-methyl-4-oxoazepane-1-carboxylate;hydrochloride
CID 133063383

Frequently Asked Questions

What is the IUPAC name of tert-butyl (9S)-9-methyl-2-piperidin-1-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?
The IUPAC name of tert-butyl (9S)-9-methyl-2-piperidin-1-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate (CID 58006353) is tert-butyl (9S)-9-methyl-2-piperidin-1-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate.
What is the SMILES notation for tert-butyl (9S)-9-methyl-2-piperidin-1-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?
The canonical SMILES for tert-butyl (9S)-9-methyl-2-piperidin-1-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCc2ccc(N3CCCCC3)nc21.
What is the InChIKey of tert-butyl (9S)-9-methyl-2-piperidin-1-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?
The InChIKey is MIOLMJLDCDYROO-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-15-14-23(19(24)25-20(2,3)4)13-10-16-8-9-17(21-18(15)16)22-11-6-5-7-12-22/h8-9,15H,5-7,10-14H2,1-4H3/t15-/m0/s1.
What are the key properties of tert-butyl (9S)-9-methyl-2-piperidin-1-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?
tert-butyl (9S)-9-methyl-2-piperidin-1-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate has a molecular weight of 345.49 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (9S)-9-methyl-2-piperidin-1-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate is sourced from PubChem (CID 58006353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).