1-hexyl-5-methoxy-3,3-dimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]

C27H31N3O2 — CID 22372946

IUPAC1-hexyl-5-methoxy-3,3-dimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]
SMILESCCCCCCN1c2ccc(OC)cc2C(C)(C)C12C=Nc1c(ccc3ccncc13)O2
InChIInChI=1S/C27H31N3O2/c1-5-6-7-8-15-30-23-11-10-20(31-4)16-22(23)26(2,3)27(30)18-29-25-21-17-28-14-13-19(21)9-12-24(25)32-27/h9-14,16-18H,5-8,15H2,1-4H3
InChIKeyXRNZSHCSKIHAHC-UHFFFAOYSA-N
MW429.56 g/mol
LogP6.41
Rot. Bonds6

About 1-hexyl-5-methoxy-3,3-dimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]

1-hexyl-5-methoxy-3,3-dimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine] (PubChem CID 22372946) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 1-hexyl-5-methoxy-3,3-dimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine].

Molecular Properties

Compound Name1-hexyl-5-methoxy-3,3-dimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]
PubChem CID22372946
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name1-hexyl-5-methoxy-3,3-dimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]
SMILESCCCCCCN1c2ccc(OC)cc2C(C)(C)C12C=Nc1c(ccc3ccncc13)O2
InChIInChI=1S/C27H31N3O2/c1-5-6-7-8-15-30-23-11-10-20(31-4)16-22(23)26(2,3)27(30)18-29-25-21-17-28-14-13-19(21)9-12-24(25)32-27/h9-14,16-18H,5-8,15H2,1-4H3
InChIKeyXRNZSHCSKIHAHC-UHFFFAOYSA-N
XLogP6.41
TPSA46.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-dodecyl-3,3,5-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]
CID 22372939
5-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]
CID 19833354
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
1-(2-cyclohexylethyl)-3,3-dimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]
CID 139835024
9-methoxy-1',3',3',5',6'-pentamethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 14048240
ethyl 2-(1',3',3'-trimethyl-5'-nonoxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl)oxyacetate
CID 12039437
5-chloro-1,3,3-trimethylspiro[indole-2,3'-pyrido[4,3-f][1,4]benzoxazine]
CID 68534586
(2S)-5-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazine]
CID 1206759
3-ethyl-1,3,6-trimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]
CID 57033925
8-methoxy-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 4676098
(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) octadecanoate
CID 58912271

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-5-methoxy-3,3-dimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]?
The IUPAC name of 1-hexyl-5-methoxy-3,3-dimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine] (CID 22372946) is 1-hexyl-5-methoxy-3,3-dimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine].
What is the SMILES notation for 1-hexyl-5-methoxy-3,3-dimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]?
The canonical SMILES for 1-hexyl-5-methoxy-3,3-dimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine] is CCCCCCN1c2ccc(OC)cc2C(C)(C)C12C=Nc1c(ccc3ccncc13)O2.
What is the InChIKey of 1-hexyl-5-methoxy-3,3-dimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]?
The InChIKey is XRNZSHCSKIHAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-5-6-7-8-15-30-23-11-10-20(31-4)16-22(23)26(2,3)27(30)18-29-25-21-17-28-14-13-19(21)9-12-24(25)32-27/h9-14,16-18H,5-8,15H2,1-4H3.
What are the key properties of 1-hexyl-5-methoxy-3,3-dimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine]?
1-hexyl-5-methoxy-3,3-dimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine] has a molecular weight of 429.56 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-5-methoxy-3,3-dimethylspiro[indole-2,3'-pyrido[3,4-f][1,4]benzoxazine] is sourced from PubChem (CID 22372946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).