1-dodecyl-3,3,5-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]

C33H43N3O — CID 22372939

IUPAC1-dodecyl-3,3,5-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]
SMILESCCCCCCCCCCCCN1c2ccc(C)cc2C(C)(C)C12C=Nc1c(ccc3ccncc13)O2
InChIInChI=1S/C33H43N3O/c1-5-6-7-8-9-10-11-12-13-14-21-36-29-17-15-25(2)22-28(29)32(3,4)33(36)24-35-31-27-23-34-20-19-26(27)16-18-30(31)37-33/h15-20,22-24H,5-14,21H2,1-4H3
InChIKeyZNOUQBJGEPGIHV-UHFFFAOYSA-N
MW497.73 g/mol
LogP9.05
Rot. Bonds11

About 1-dodecyl-3,3,5-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]

1-dodecyl-3,3,5-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine] (PubChem CID 22372939) has the molecular formula C33H43N3O and a molecular weight of 497.73 g/mol. Its IUPAC name is 1-dodecyl-3,3,5-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine].

Molecular Properties

Compound Name1-dodecyl-3,3,5-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]
PubChem CID22372939
Molecular FormulaC33H43N3O
Molecular Weight497.73 g/mol
Exact Mass497.34
IUPAC Name1-dodecyl-3,3,5-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]
SMILESCCCCCCCCCCCCN1c2ccc(C)cc2C(C)(C)C12C=Nc1c(ccc3ccncc13)O2
InChIInChI=1S/C33H43N3O/c1-5-6-7-8-9-10-11-12-13-14-21-36-29-17-15-25(2)22-28(29)32(3,4)33(36)24-35-31-27-23-34-20-19-26(27)16-18-30(31)37-33/h15-20,22-24H,5-14,21H2,1-4H3
InChIKeyZNOUQBJGEPGIHV-UHFFFAOYSA-N
XLogP9.05
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.73
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-dodecyl-3,3,5-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine] with MolForge

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

Launch Full Analysis

Related Compounds

1-hexyl-5-methoxy-3,3-dimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]
CID 22372946
1-hexyl-3,3,4,5-tetramethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]
CID 19833333
(2R)-1-hexadecyl-3,3-dimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine]
CID 98326474
3-ethyl-1,3,6-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]
CID 57033925
5-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]
CID 19833354
1,3,3-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]
CID 14793803
1-(2-cyclohexylethyl)-3,3-dimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]
CID 139835024
5-chloro-1,3,3-trimethylspiro[indole-2,3'-pyrido[4,3-f][1,4]benzoxazine]
CID 68534586
ethyl 2-(1',3',3'-trimethyl-5'-nonoxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl)oxyacetate
CID 12039437
1,1,8'-trimethyl-3-(2-phenoxyethyl)spiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]
CID 58596596
(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) octadecanoate
CID 58912271
1'-hexadecyl-3',3'-dimethylspiro[[1,4]oxazino[2,3-f][1,10]phenanthroline-2,2'-indole]
CID 101120233

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3,3,5-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]?
The IUPAC name of 1-dodecyl-3,3,5-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine] (CID 22372939) is 1-dodecyl-3,3,5-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine].
What is the SMILES notation for 1-dodecyl-3,3,5-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]?
The canonical SMILES for 1-dodecyl-3,3,5-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine] is CCCCCCCCCCCCN1c2ccc(C)cc2C(C)(C)C12C=Nc1c(ccc3ccncc13)O2.
What is the InChIKey of 1-dodecyl-3,3,5-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]?
The InChIKey is ZNOUQBJGEPGIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O/c1-5-6-7-8-9-10-11-12-13-14-21-36-29-17-15-25(2)22-28(29)32(3,4)33(36)24-35-31-27-23-34-20-19-26(27)16-18-30(31)37-33/h15-20,22-24H,5-14,21H2,1-4H3.
What are the key properties of 1-dodecyl-3,3,5-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]?
1-dodecyl-3,3,5-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine] has a molecular weight of 497.73 g/mol, XLogP of 9.05, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3,3,5-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine] is sourced from PubChem (CID 22372939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).