4-[3',3'-dimethyl-1'-(2-methylpropyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl]-N-ethyl-N-methylaniline;4-[1'-(2,2-dimethylpropyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl]-N,N-diethylaniline

C70H78N6O2 — CID 54336576

IUPAC4-[3',3'-dimethyl-1'-(2-methylpropyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl]-N-ethyl-N-methylaniline;4-[1'-(2,2-dimethylpropyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl]-N,N-diethylaniline
SMILESCCN(C)c1ccc(-c2cc3c(c4ccccc24)N=CC2(O3)N(CC(C)C)c3ccccc3C2(C)C)cc1.CCN(CC)c1ccc(-c2cc3c(c4ccccc24)N=CC2(O3)N(CC(C)(C)C)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C36H41N3O.C34H37N3O/c1-8-38(9-2)26-20-18-25(19-21-26)29-22-32-33(28-15-11-10-14-27(28)29)37-23-36(40-32)35(6,7)30-16-12-13-17-31(30)39(36)24-34(3,4)5;1-7-36(6)25-18-16-24(17-19-25)28-20-31-32(27-13-9-8-12-26(27)28)35-22-34(38-31)33(4,5)29-14-10-11-15-30(29)37(34)21-23(2)3/h10-23H,8-9,24H2,1-7H3;8-20,22-23H,7,21H2,1-6H3
InChIKeyTVWXYWUNBOTUFY-UHFFFAOYSA-N
MW1035.43 g/mol
LogP17.20
Rot. Bonds10

About 4-[3',3'-dimethyl-1'-(2-methylpropyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl]-N-ethyl-N-methylaniline;4-[1'-(2,2-dimethylpropyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl]-N,N-diethylaniline

4-[3',3'-dimethyl-1'-(2-methylpropyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl]-N-ethyl-N-methylaniline;4-[1'-(2,2-dimethylpropyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl]-N,N-diethylaniline (PubChem CID 54336576) has the molecular formula C70H78N6O2 and a molecular weight of 1035.43 g/mol. Its IUPAC name is 4-[3',3'-dimethyl-1'-(2-methylpropyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl]-N-ethyl-N-methylaniline;4-[1'-(2,2-dimethylpropyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[3',3'-dimethyl-1'-(2-methylpropyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl]-N-ethyl-N-methylaniline;4-[1'-(2,2-dimethylpropyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl]-N,N-diethylaniline
PubChem CID54336576
Molecular FormulaC70H78N6O2
Molecular Weight1035.43 g/mol
Exact Mass1034.62
IUPAC Name4-[3',3'-dimethyl-1'-(2-methylpropyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl]-N-ethyl-N-methylaniline;4-[1'-(2,2-dimethylpropyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl]-N,N-diethylaniline
SMILESCCN(C)c1ccc(-c2cc3c(c4ccccc24)N=CC2(O3)N(CC(C)C)c3ccccc3C2(C)C)cc1.CCN(CC)c1ccc(-c2cc3c(c4ccccc24)N=CC2(O3)N(CC(C)(C)C)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C36H41N3O.C34H37N3O/c1-8-38(9-2)26-20-18-25(19-21-26)29-22-32-33(28-15-11-10-14-27(28)29)37-23-36(40-32)35(6,7)30-16-12-13-17-31(30)39(36)24-34(3,4)5;1-7-36(6)25-18-16-24(17-19-25)28-20-31-32(27-13-9-8-12-26(27)28)35-22-34(38-31)33(4,5)29-14-10-11-15-30(29)37(34)21-23(2)3/h10-23H,8-9,24H2,1-7H3;8-20,22-23H,7,21H2,1-6H3
InChIKeyTVWXYWUNBOTUFY-UHFFFAOYSA-N
XLogP17.20
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.43
LogP ≤ 517.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[3',3'-dimethyl-1'-(2-methylpropyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl]-N-ethyl-N-methylaniline;4-[1'-(2,2-dimethylpropyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl]-N,N-diethylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3',3'-dimethyl-1'-(2-methylpropyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl]-N-ethyl-N-methylaniline;4-[1'-(2,2-dimethylpropyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl]-N,N-diethylaniline?
The IUPAC name of 4-[3',3'-dimethyl-1'-(2-methylpropyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl]-N-ethyl-N-methylaniline;4-[1'-(2,2-dimethylpropyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl]-N,N-diethylaniline (CID 54336576) is 4-[3',3'-dimethyl-1'-(2-methylpropyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl]-N-ethyl-N-methylaniline;4-[1'-(2,2-dimethylpropyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl]-N,N-diethylaniline.
What is the SMILES notation for 4-[3',3'-dimethyl-1'-(2-methylpropyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl]-N-ethyl-N-methylaniline;4-[1'-(2,2-dimethylpropyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl]-N,N-diethylaniline?
The canonical SMILES for 4-[3',3'-dimethyl-1'-(2-methylpropyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl]-N-ethyl-N-methylaniline;4-[1'-(2,2-dimethylpropyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl]-N,N-diethylaniline is CCN(C)c1ccc(-c2cc3c(c4ccccc24)N=CC2(O3)N(CC(C)C)c3ccccc3C2(C)C)cc1.CCN(CC)c1ccc(-c2cc3c(c4ccccc24)N=CC2(O3)N(CC(C)(C)C)c3ccccc3C2(C)C)cc1.
What is the InChIKey of 4-[3',3'-dimethyl-1'-(2-methylpropyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl]-N-ethyl-N-methylaniline;4-[1'-(2,2-dimethylpropyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl]-N,N-diethylaniline?
The InChIKey is TVWXYWUNBOTUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O.C34H37N3O/c1-8-38(9-2)26-20-18-25(19-21-26)29-22-32-33(28-15-11-10-14-27(28)29)37-23-36(40-32)35(6,7)30-16-12-13-17-31(30)39(36)24-34(3,4)5;1-7-36(6)25-18-16-24(17-19-25)28-20-31-32(27-13-9-8-12-26(27)28)35-22-34(38-31)33(4,5)29-14-10-11-15-30(29)37(34)21-23(2)3/h10-23H,8-9,24H2,1-7H3;8-20,22-23H,7,21H2,1-6H3.
What are the key properties of 4-[3',3'-dimethyl-1'-(2-methylpropyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl]-N-ethyl-N-methylaniline;4-[1'-(2,2-dimethylpropyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl]-N,N-diethylaniline?
4-[3',3'-dimethyl-1'-(2-methylpropyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl]-N-ethyl-N-methylaniline;4-[1'-(2,2-dimethylpropyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl]-N,N-diethylaniline has a molecular weight of 1035.43 g/mol, XLogP of 17.20, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3',3'-dimethyl-1'-(2-methylpropyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl]-N-ethyl-N-methylaniline;4-[1'-(2,2-dimethylpropyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl]-N,N-diethylaniline is sourced from PubChem (CID 54336576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).