tert-butyl 3-[2-[3-[2-[4-(4-ethyl-5-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate

C33H49N3O4 — CID 134394704

IUPACtert-butyl 3-[2-[3-[2-[4-(4-ethyl-5-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate
SMILESCCc1cc(N2CCOC3(CCN(CCc4cccc(CCOCCC(=O)OC(C)(C)C)c4)CC3)C2)ncc1C
InChIInChI=1S/C33H49N3O4/c1-6-29-23-30(34-24-26(29)2)36-18-21-39-33(25-36)13-16-35(17-14-33)15-10-27-8-7-9-28(22-27)11-19-38-20-12-31(37)40-32(3,4)5/h7-9,22-24H,6,10-21,25H2,1-5H3
InChIKeyMZQMODLQGVPFLK-UHFFFAOYSA-N
MW551.77 g/mol
LogP5.16
Rot. Bonds11

About tert-butyl 3-[2-[3-[2-[4-(4-ethyl-5-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate

tert-butyl 3-[2-[3-[2-[4-(4-ethyl-5-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate (PubChem CID 134394704) has the molecular formula C33H49N3O4 and a molecular weight of 551.77 g/mol. Its IUPAC name is tert-butyl 3-[2-[3-[2-[4-(4-ethyl-5-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[3-[2-[4-(4-ethyl-5-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate
PubChem CID134394704
Molecular FormulaC33H49N3O4
Molecular Weight551.77 g/mol
Exact Mass551.37
IUPAC Nametert-butyl 3-[2-[3-[2-[4-(4-ethyl-5-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate
SMILESCCc1cc(N2CCOC3(CCN(CCc4cccc(CCOCCC(=O)OC(C)(C)C)c4)CC3)C2)ncc1C
InChIInChI=1S/C33H49N3O4/c1-6-29-23-30(34-24-26(29)2)36-18-21-39-33(25-36)13-16-35(17-14-33)15-10-27-8-7-9-28(22-27)11-19-38-20-12-31(37)40-32(3,4)5/h7-9,22-24H,6,10-21,25H2,1-5H3
InChIKeyMZQMODLQGVPFLK-UHFFFAOYSA-N
XLogP5.16
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.77
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[2-[3-[2-[4-(4-ethyl-5-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[3-[2-[4-(4-ethyl-5-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-[3-[2-[4-(4-ethyl-5-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate (CID 134394704) is tert-butyl 3-[2-[3-[2-[4-(4-ethyl-5-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[3-[2-[4-(4-ethyl-5-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-[3-[2-[4-(4-ethyl-5-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate is CCc1cc(N2CCOC3(CCN(CCc4cccc(CCOCCC(=O)OC(C)(C)C)c4)CC3)C2)ncc1C.
What is the InChIKey of tert-butyl 3-[2-[3-[2-[4-(4-ethyl-5-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate?
The InChIKey is MZQMODLQGVPFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N3O4/c1-6-29-23-30(34-24-26(29)2)36-18-21-39-33(25-36)13-16-35(17-14-33)15-10-27-8-7-9-28(22-27)11-19-38-20-12-31(37)40-32(3,4)5/h7-9,22-24H,6,10-21,25H2,1-5H3.
What are the key properties of tert-butyl 3-[2-[3-[2-[4-(4-ethyl-5-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate?
tert-butyl 3-[2-[3-[2-[4-(4-ethyl-5-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate has a molecular weight of 551.77 g/mol, XLogP of 5.16, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[3-[2-[4-(4-ethyl-5-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]ethoxy]propanoate is sourced from PubChem (CID 134394704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).