dodecyl 3-(3-methoxy-2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate;3-methoxy-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one

C61H112N4O8 — CID 91129285

IUPACdodecyl 3-(3-methoxy-2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate;3-methoxy-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
SMILESCCCCCCCCCCCCOC(=O)CCN1C(=O)C2(CC(C)(C)N(OC)C(C)(C)C2)OC12CCCCCCCCCCC2.CON1C(C)(C)CC2(CC1(C)C)OC1(CCCCCCCCCCC1)NC2=O
InChIInChI=1S/C38H70N2O5.C23H42N2O3/c1-7-8-9-10-11-12-16-19-22-25-30-44-33(41)26-29-39-34(42)37(31-35(2,3)40(43-6)36(4,5)32-37)45-38(39)27-23-20-17-14-13-15-18-21-24-28-38;1-20(2)17-22(18-21(3,4)25(20)27-5)19(26)24-23(28-22)15-13-11-9-7-6-8-10-12-14-16-23/h7-32H2,1-6H3;6-18H2,1-5H3,(H,24,26)
InChIKeyXUGZSMSBVNNLAZ-UHFFFAOYSA-N
MW1029.59 g/mol
LogP14.74
Rot. Bonds16

About dodecyl 3-(3-methoxy-2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate;3-methoxy-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one

dodecyl 3-(3-methoxy-2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate;3-methoxy-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one (PubChem CID 91129285) has the molecular formula C61H112N4O8 and a molecular weight of 1029.59 g/mol. Its IUPAC name is dodecyl 3-(3-methoxy-2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate;3-methoxy-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one.

Molecular Properties

Compound Namedodecyl 3-(3-methoxy-2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate;3-methoxy-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
PubChem CID91129285
Molecular FormulaC61H112N4O8
Molecular Weight1029.59 g/mol
Exact Mass1028.85
IUPAC Namedodecyl 3-(3-methoxy-2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate;3-methoxy-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
SMILESCCCCCCCCCCCCOC(=O)CCN1C(=O)C2(CC(C)(C)N(OC)C(C)(C)C2)OC12CCCCCCCCCCC2.CON1C(C)(C)CC2(CC1(C)C)OC1(CCCCCCCCCCC1)NC2=O
InChIInChI=1S/C38H70N2O5.C23H42N2O3/c1-7-8-9-10-11-12-16-19-22-25-30-44-33(41)26-29-39-34(42)37(31-35(2,3)40(43-6)36(4,5)32-37)45-38(39)27-23-20-17-14-13-15-18-21-24-28-38;1-20(2)17-22(18-21(3,4)25(20)27-5)19(26)24-23(28-22)15-13-11-9-7-6-8-10-12-14-16-23/h7-32H2,1-6H3;6-18H2,1-5H3,(H,24,26)
InChIKeyXUGZSMSBVNNLAZ-UHFFFAOYSA-N
XLogP14.74
TPSA119.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.59
LogP ≤ 514.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze dodecyl 3-(3-methoxy-2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate;3-methoxy-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-(3-methoxy-2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate;3-methoxy-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
The IUPAC name of dodecyl 3-(3-methoxy-2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate;3-methoxy-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one (CID 91129285) is dodecyl 3-(3-methoxy-2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate;3-methoxy-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one.
What is the SMILES notation for dodecyl 3-(3-methoxy-2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate;3-methoxy-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
The canonical SMILES for dodecyl 3-(3-methoxy-2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate;3-methoxy-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one is CCCCCCCCCCCCOC(=O)CCN1C(=O)C2(CC(C)(C)N(OC)C(C)(C)C2)OC12CCCCCCCCCCC2.CON1C(C)(C)CC2(CC1(C)C)OC1(CCCCCCCCCCC1)NC2=O.
What is the InChIKey of dodecyl 3-(3-methoxy-2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate;3-methoxy-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
The InChIKey is XUGZSMSBVNNLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H70N2O5.C23H42N2O3/c1-7-8-9-10-11-12-16-19-22-25-30-44-33(41)26-29-39-34(42)37(31-35(2,3)40(43-6)36(4,5)32-37)45-38(39)27-23-20-17-14-13-15-18-21-24-28-38;1-20(2)17-22(18-21(3,4)25(20)27-5)19(26)24-23(28-22)15-13-11-9-7-6-8-10-12-14-16-23/h7-32H2,1-6H3;6-18H2,1-5H3,(H,24,26).
What are the key properties of dodecyl 3-(3-methoxy-2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate;3-methoxy-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
dodecyl 3-(3-methoxy-2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate;3-methoxy-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one has a molecular weight of 1029.59 g/mol, XLogP of 14.74, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-(3-methoxy-2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate;3-methoxy-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one is sourced from PubChem (CID 91129285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).