5'-methoxy-1',3',3'-trimethyl-6-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]

C28H31N3O2 — CID 14228339

IUPAC5'-methoxy-1',3',3'-trimethyl-6-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
SMILESCOc1ccc2c(c1)C(C)(C)C1(C=Nc3c(cc(N4CCCCC4)c4ccccc34)O1)N2C
InChIInChI=1S/C28H31N3O2/c1-27(2)22-16-19(32-4)12-13-23(22)30(3)28(27)18-29-26-21-11-7-6-10-20(21)24(17-25(26)33-28)31-14-8-5-9-15-31/h6-7,10-13,16-18H,5,8-9,14-15H2,1-4H3
InChIKeyCNJRLXXIXOGBQA-UHFFFAOYSA-N
MW441.58 g/mol
LogP6.06
Rot. Bonds2

About 5'-methoxy-1',3',3'-trimethyl-6-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]

5'-methoxy-1',3',3'-trimethyl-6-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] (PubChem CID 14228339) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 5'-methoxy-1',3',3'-trimethyl-6-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole].

Molecular Properties

Compound Name5'-methoxy-1',3',3'-trimethyl-6-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
PubChem CID14228339
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name5'-methoxy-1',3',3'-trimethyl-6-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
SMILESCOc1ccc2c(c1)C(C)(C)C1(C=Nc3c(cc(N4CCCCC4)c4ccccc34)O1)N2C
InChIInChI=1S/C28H31N3O2/c1-27(2)22-16-19(32-4)12-13-23(22)30(3)28(27)18-29-26-21-11-7-6-10-20(21)24(17-25(26)33-28)31-14-8-5-9-15-31/h6-7,10-13,16-18H,5,8-9,14-15H2,1-4H3
InChIKeyCNJRLXXIXOGBQA-UHFFFAOYSA-N
XLogP6.06
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5'-methoxy-1',3',3'-trimethyl-6-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The IUPAC name of 5'-methoxy-1',3',3'-trimethyl-6-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] (CID 14228339) is 5'-methoxy-1',3',3'-trimethyl-6-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole].
What is the SMILES notation for 5'-methoxy-1',3',3'-trimethyl-6-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The canonical SMILES for 5'-methoxy-1',3',3'-trimethyl-6-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] is COc1ccc2c(c1)C(C)(C)C1(C=Nc3c(cc(N4CCCCC4)c4ccccc34)O1)N2C.
What is the InChIKey of 5'-methoxy-1',3',3'-trimethyl-6-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The InChIKey is CNJRLXXIXOGBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-27(2)22-16-19(32-4)12-13-23(22)30(3)28(27)18-29-26-21-11-7-6-10-20(21)24(17-25(26)33-28)31-14-8-5-9-15-31/h6-7,10-13,16-18H,5,8-9,14-15H2,1-4H3.
What are the key properties of 5'-methoxy-1',3',3'-trimethyl-6-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
5'-methoxy-1',3',3'-trimethyl-6-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] has a molecular weight of 441.58 g/mol, XLogP of 6.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-methoxy-1',3',3'-trimethyl-6-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] is sourced from PubChem (CID 14228339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).