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

C37H62N6O4 — CID 158052304

IUPACtert-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
SMILESC.CCN(C)c1ccc2c(n1)[C@@H](C)CN(C(=O)OC(C)(C)C)CC2.CCN(C)c1ccc2c(n1)[C@H](C)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/2C18H29N3O2.CH4/c2*1-7-20(6)15-9-8-14-10-11-21(12-13(2)16(14)19-15)17(22)23-18(3,4)5;/h2*8-9,13H,7,10-12H2,1-6H3;1H4/t2*13-;/m10./s1
InChIKeyFJPYIDLCSGSOCK-HAEKBSCCSA-N
MW654.94 g/mol
LogP7.50
Rot. Bonds4

About 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

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 (PubChem CID 158052304) has the molecular formula C37H62N6O4 and a molecular weight of 654.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158052304
Molecular FormulaC37H62N6O4
Molecular Weight654.94 g/mol
Exact Mass654.48
IUPAC Nametert-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
SMILESC.CCN(C)c1ccc2c(n1)[C@@H](C)CN(C(=O)OC(C)(C)C)CC2.CCN(C)c1ccc2c(n1)[C@H](C)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/2C18H29N3O2.CH4/c2*1-7-20(6)15-9-8-14-10-11-21(12-13(2)16(14)19-15)17(22)23-18(3,4)5;/h2*8-9,13H,7,10-12H2,1-6H3;1H4/t2*13-;/m10./s1
InChIKeyFJPYIDLCSGSOCK-HAEKBSCCSA-N
XLogP7.50
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.94
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CCN(C)c1ccc2c(n1)[C@@H](C)CN(C(=O)OC(C)(C)C)CC2.CCN(C)c1ccc2c(n1)[C@H](C)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of 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?
The InChIKey is FJPYIDLCSGSOCK-HAEKBSCCSA-N. The full InChI is InChI=1S/2C18H29N3O2.CH4/c2*1-7-20(6)15-9-8-14-10-11-21(12-13(2)16(14)19-15)17(22)23-18(3,4)5;/h2*8-9,13H,7,10-12H2,1-6H3;1H4/t2*13-;/m10./s1.
What are the key properties of 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?
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 has a molecular weight of 654.94 g/mol, XLogP of 7.50, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158052304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).