3',3',4',6'-tetramethyl-1'-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]

C33H38N2O — CID 22894455

IUPAC3',3',4',6'-tetramethyl-1'-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]
SMILESCc1cc(C)c2c(c1)N(C1CC3CCC1(C)C3(C)C)C1(C=Nc3c(ccc4ccccc34)O1)C2(C)C
InChIInChI=1S/C33H38N2O/c1-20-16-21(2)28-25(17-20)35(27-18-23-14-15-32(27,7)30(23,3)4)33(31(28,5)6)19-34-29-24-11-9-8-10-22(24)12-13-26(29)36-33/h8-13,16-17,19,23,27H,14-15,18H2,1-7H3
InChIKeyVWGNINMSENGJMV-UHFFFAOYSA-N
MW478.68 g/mol
LogP8.26
Rot. Bonds1

About 3',3',4',6'-tetramethyl-1'-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]

3',3',4',6'-tetramethyl-1'-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole] (PubChem CID 22894455) has the molecular formula C33H38N2O and a molecular weight of 478.68 g/mol. Its IUPAC name is 3',3',4',6'-tetramethyl-1'-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole].

Molecular Properties

Compound Name3',3',4',6'-tetramethyl-1'-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]
PubChem CID22894455
Molecular FormulaC33H38N2O
Molecular Weight478.68 g/mol
Exact Mass478.30
IUPAC Name3',3',4',6'-tetramethyl-1'-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]
SMILESCc1cc(C)c2c(c1)N(C1CC3CCC1(C)C3(C)C)C1(C=Nc3c(ccc4ccccc34)O1)C2(C)C
InChIInChI=1S/C33H38N2O/c1-20-16-21(2)28-25(17-20)35(27-18-23-14-15-32(27,7)30(23,3)4)33(31(28,5)6)19-34-29-24-11-9-8-10-22(24)12-13-26(29)36-33/h8-13,16-17,19,23,27H,14-15,18H2,1-7H3
InChIKeyVWGNINMSENGJMV-UHFFFAOYSA-N
XLogP8.26
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3',3',4',6'-tetramethyl-1'-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole] 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 3',3',4',6'-tetramethyl-1'-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The IUPAC name of 3',3',4',6'-tetramethyl-1'-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole] (CID 22894455) is 3',3',4',6'-tetramethyl-1'-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole].
What is the SMILES notation for 3',3',4',6'-tetramethyl-1'-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The canonical SMILES for 3',3',4',6'-tetramethyl-1'-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole] is Cc1cc(C)c2c(c1)N(C1CC3CCC1(C)C3(C)C)C1(C=Nc3c(ccc4ccccc34)O1)C2(C)C.
What is the InChIKey of 3',3',4',6'-tetramethyl-1'-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The InChIKey is VWGNINMSENGJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O/c1-20-16-21(2)28-25(17-20)35(27-18-23-14-15-32(27,7)30(23,3)4)33(31(28,5)6)19-34-29-24-11-9-8-10-22(24)12-13-26(29)36-33/h8-13,16-17,19,23,27H,14-15,18H2,1-7H3.
What are the key properties of 3',3',4',6'-tetramethyl-1'-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
3',3',4',6'-tetramethyl-1'-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole] has a molecular weight of 478.68 g/mol, XLogP of 8.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3',3',4',6'-tetramethyl-1'-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole] is sourced from PubChem (CID 22894455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).