tert-butyl 2,2,3,3,7,7-hexadeuterio-4-[4-(3-piperidin-1-ylpropoxy)benzoyl]-1,4-diazepane-1-carboxylate

C25H39N3O4 — CID 90928404

IUPACtert-butyl 2,2,3,3,7,7-hexadeuterio-4-[4-(3-piperidin-1-ylpropoxy)benzoyl]-1,4-diazepane-1-carboxylate
SMILES[2H]C1([2H])CCN(C(=O)c2ccc(OCCCN3CCCCC3)cc2)C([2H])([2H])C([2H])([2H])N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H39N3O4/c1-25(2,3)32-24(30)28-17-7-16-27(18-19-28)23(29)21-9-11-22(12-10-21)31-20-8-15-26-13-5-4-6-14-26/h9-12H,4-8,13-20H2,1-3H3/i17D2,18D2,19D2
InChIKeyKEFKQBJNXFFPSU-SCCRQGQWSA-N
MW451.64 g/mol
LogP4.02
Rot. Bonds6

About tert-butyl 2,2,3,3,7,7-hexadeuterio-4-[4-(3-piperidin-1-ylpropoxy)benzoyl]-1,4-diazepane-1-carboxylate

tert-butyl 2,2,3,3,7,7-hexadeuterio-4-[4-(3-piperidin-1-ylpropoxy)benzoyl]-1,4-diazepane-1-carboxylate (PubChem CID 90928404) has the molecular formula C25H39N3O4 and a molecular weight of 451.64 g/mol. Its IUPAC name is tert-butyl 2,2,3,3,7,7-hexadeuterio-4-[4-(3-piperidin-1-ylpropoxy)benzoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2,3,3,7,7-hexadeuterio-4-[4-(3-piperidin-1-ylpropoxy)benzoyl]-1,4-diazepane-1-carboxylate
PubChem CID90928404
Molecular FormulaC25H39N3O4
Molecular Weight451.64 g/mol
Exact Mass451.33
IUPAC Nametert-butyl 2,2,3,3,7,7-hexadeuterio-4-[4-(3-piperidin-1-ylpropoxy)benzoyl]-1,4-diazepane-1-carboxylate
SMILES[2H]C1([2H])CCN(C(=O)c2ccc(OCCCN3CCCCC3)cc2)C([2H])([2H])C([2H])([2H])N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H39N3O4/c1-25(2,3)32-24(30)28-17-7-16-27(18-19-28)23(29)21-9-11-22(12-10-21)31-20-8-15-26-13-5-4-6-14-26/h9-12H,4-8,13-20H2,1-3H3/i17D2,18D2,19D2
InChIKeyKEFKQBJNXFFPSU-SCCRQGQWSA-N
XLogP4.02
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.64
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 2,2,3,3,7,7-hexadeuterio-4-[4-(3-piperidin-1-ylpropoxy)benzoyl]-1,4-diazepane-1-carboxylate with MolForge

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Related Compounds

tert-butyl (1S)-5-[4-(3-piperidin-1-ylpropoxy)benzoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 58610730
[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone;1-methylpyrrolidine
CID 142171815
tert-butyl 3-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazine-1-carbonyl]azetidine-1-carboxylate
CID 18540093
tert-butyl (3R)-3-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazine-1-carboxylate
CID 86640183
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10389448
tert-butyl 7-(4-piperidin-1-ylbutoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59640456
(4-methylcyclohexyl)-[4-[4-(3-piperidin-1-ylpropoxy)benzoyl]piperazin-1-yl]methanone
CID 10072727
[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(azepan-1-yl)methanone
CID 69067342
(4-fluoro-1,3-dihydroisoindol-2-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10091307
1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazin-2-one
CID 59840170
tert-butyl 4-[2-(4-benzoylphenoxy)ethyl]piperazine-1-carboxylate
CID 59373082

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2,3,3,7,7-hexadeuterio-4-[4-(3-piperidin-1-ylpropoxy)benzoyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 2,2,3,3,7,7-hexadeuterio-4-[4-(3-piperidin-1-ylpropoxy)benzoyl]-1,4-diazepane-1-carboxylate (CID 90928404) is tert-butyl 2,2,3,3,7,7-hexadeuterio-4-[4-(3-piperidin-1-ylpropoxy)benzoyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 2,2,3,3,7,7-hexadeuterio-4-[4-(3-piperidin-1-ylpropoxy)benzoyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 2,2,3,3,7,7-hexadeuterio-4-[4-(3-piperidin-1-ylpropoxy)benzoyl]-1,4-diazepane-1-carboxylate is [2H]C1([2H])CCN(C(=O)c2ccc(OCCCN3CCCCC3)cc2)C([2H])([2H])C([2H])([2H])N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,2,3,3,7,7-hexadeuterio-4-[4-(3-piperidin-1-ylpropoxy)benzoyl]-1,4-diazepane-1-carboxylate?
The InChIKey is KEFKQBJNXFFPSU-SCCRQGQWSA-N. The full InChI is InChI=1S/C25H39N3O4/c1-25(2,3)32-24(30)28-17-7-16-27(18-19-28)23(29)21-9-11-22(12-10-21)31-20-8-15-26-13-5-4-6-14-26/h9-12H,4-8,13-20H2,1-3H3/i17D2,18D2,19D2.
What are the key properties of tert-butyl 2,2,3,3,7,7-hexadeuterio-4-[4-(3-piperidin-1-ylpropoxy)benzoyl]-1,4-diazepane-1-carboxylate?
tert-butyl 2,2,3,3,7,7-hexadeuterio-4-[4-(3-piperidin-1-ylpropoxy)benzoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 451.64 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2,3,3,7,7-hexadeuterio-4-[4-(3-piperidin-1-ylpropoxy)benzoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 90928404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).