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

C22H35N3O2 — CID 58006435

IUPACtert-butyl 2-piperidin-1-yl-9-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
SMILESCC(C)C1CN(C(=O)OC(C)(C)C)CCc2ccc(N3CCCCC3)nc21
InChIInChI=1S/C22H35N3O2/c1-16(2)18-15-25(21(26)27-22(3,4)5)14-11-17-9-10-19(23-20(17)18)24-12-7-6-8-13-24/h9-10,16,18H,6-8,11-15H2,1-5H3
InChIKeyXRNPNDZZKLPKQD-UHFFFAOYSA-N
MW373.54 g/mol
LogP4.60
Rot. Bonds2

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

tert-butyl 2-piperidin-1-yl-9-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate (PubChem CID 58006435) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is tert-butyl 2-piperidin-1-yl-9-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-piperidin-1-yl-9-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
PubChem CID58006435
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC Nametert-butyl 2-piperidin-1-yl-9-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
SMILESCC(C)C1CN(C(=O)OC(C)(C)C)CCc2ccc(N3CCCCC3)nc21
InChIInChI=1S/C22H35N3O2/c1-16(2)18-15-25(21(26)27-22(3,4)5)14-11-17-9-10-19(23-20(17)18)24-12-7-6-8-13-24/h9-10,16,18H,6-8,11-15H2,1-5H3
InChIKeyXRNPNDZZKLPKQD-UHFFFAOYSA-N
XLogP4.60
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

tert-butyl (9S)-9-methyl-2-piperidin-1-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 58006353
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 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
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 (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 3-chloro-2-piperidin-1-yl-6,8,9,10-tetrahydro-5H-pyrido[3,2-d]azocine-7-carboxylate
CID 143612148
tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 93206779
tert-butyl (3R)-3-[(1R)-1-hydroxy-2-methylpropyl]-4-oxopiperidine-1-carboxylate
CID 11975533
tert-butyl 2-(6-piperidin-1-yl-3-pyridinyl)piperidine-1-carboxylate
CID 102541520
tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84569944

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-piperidin-1-yl-9-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?
The IUPAC name of tert-butyl 2-piperidin-1-yl-9-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate (CID 58006435) is tert-butyl 2-piperidin-1-yl-9-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-piperidin-1-yl-9-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?
The canonical SMILES for tert-butyl 2-piperidin-1-yl-9-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate is CC(C)C1CN(C(=O)OC(C)(C)C)CCc2ccc(N3CCCCC3)nc21.
What is the InChIKey of tert-butyl 2-piperidin-1-yl-9-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?
The InChIKey is XRNPNDZZKLPKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2/c1-16(2)18-15-25(21(26)27-22(3,4)5)14-11-17-9-10-19(23-20(17)18)24-12-7-6-8-13-24/h9-10,16,18H,6-8,11-15H2,1-5H3.
What are the key properties of tert-butyl 2-piperidin-1-yl-9-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?
tert-butyl 2-piperidin-1-yl-9-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate has a molecular weight of 373.54 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-piperidin-1-yl-9-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate is sourced from PubChem (CID 58006435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).