[1'-(2,2-dimethylpropyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] 4-[[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]-2-methylpropyl]-ethylamino]-4-oxobutanoate

C43H65N3O6Si3 — CID 58381783

IUPAC[1'-(2,2-dimethylpropyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] 4-[[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]-2-methylpropyl]-ethylamino]-4-oxobutanoate
SMILESCCN(CC(C)C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C)C(=O)CCC(=O)Oc1ccc2ccc3c(c2c1)N=CC1(O3)N(CC(C)(C)C)c2ccccc2C1(C)C
InChIInChI=1S/C43H65N3O6Si3/c1-15-45(27-31(2)28-54(11,12)52-55(13,14)51-53(8,9)10)38(47)24-25-39(48)49-33-22-20-32-21-23-37-40(34(32)26-33)44-29-43(50-37)42(6,7)35-18-16-17-19-36(35)46(43)30-41(3,4)5/h16-23,26,29,31H,15,24-25,27-28,30H2,1-14H3
InChIKeyZPBXKEHYSUAZTH-UHFFFAOYSA-N
MW804.27 g/mol
LogP10.42
Rot. Bonds14

About [1'-(2,2-dimethylpropyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] 4-[[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]-2-methylpropyl]-ethylamino]-4-oxobutanoate

[1'-(2,2-dimethylpropyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] 4-[[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]-2-methylpropyl]-ethylamino]-4-oxobutanoate (PubChem CID 58381783) has the molecular formula C43H65N3O6Si3 and a molecular weight of 804.27 g/mol. Its IUPAC name is [1'-(2,2-dimethylpropyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] 4-[[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]-2-methylpropyl]-ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Name[1'-(2,2-dimethylpropyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] 4-[[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]-2-methylpropyl]-ethylamino]-4-oxobutanoate
PubChem CID58381783
Molecular FormulaC43H65N3O6Si3
Molecular Weight804.27 g/mol
Exact Mass803.42
IUPAC Name[1'-(2,2-dimethylpropyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] 4-[[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]-2-methylpropyl]-ethylamino]-4-oxobutanoate
SMILESCCN(CC(C)C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C)C(=O)CCC(=O)Oc1ccc2ccc3c(c2c1)N=CC1(O3)N(CC(C)(C)C)c2ccccc2C1(C)C
InChIInChI=1S/C43H65N3O6Si3/c1-15-45(27-31(2)28-54(11,12)52-55(13,14)51-53(8,9)10)38(47)24-25-39(48)49-33-22-20-32-21-23-37-40(34(32)26-33)44-29-43(50-37)42(6,7)35-18-16-17-19-36(35)46(43)30-41(3,4)5/h16-23,26,29,31H,15,24-25,27-28,30H2,1-14H3
InChIKeyZPBXKEHYSUAZTH-UHFFFAOYSA-N
XLogP10.42
TPSA89.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.27
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1'-(2,2-dimethylpropyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] 4-[[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]-2-methylpropyl]-ethylamino]-4-oxobutanoate?
The IUPAC name of [1'-(2,2-dimethylpropyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] 4-[[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]-2-methylpropyl]-ethylamino]-4-oxobutanoate (CID 58381783) is [1'-(2,2-dimethylpropyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] 4-[[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]-2-methylpropyl]-ethylamino]-4-oxobutanoate.
What is the SMILES notation for [1'-(2,2-dimethylpropyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] 4-[[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]-2-methylpropyl]-ethylamino]-4-oxobutanoate?
The canonical SMILES for [1'-(2,2-dimethylpropyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] 4-[[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]-2-methylpropyl]-ethylamino]-4-oxobutanoate is CCN(CC(C)C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C)C(=O)CCC(=O)Oc1ccc2ccc3c(c2c1)N=CC1(O3)N(CC(C)(C)C)c2ccccc2C1(C)C.
What is the InChIKey of [1'-(2,2-dimethylpropyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] 4-[[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]-2-methylpropyl]-ethylamino]-4-oxobutanoate?
The InChIKey is ZPBXKEHYSUAZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H65N3O6Si3/c1-15-45(27-31(2)28-54(11,12)52-55(13,14)51-53(8,9)10)38(47)24-25-39(48)49-33-22-20-32-21-23-37-40(34(32)26-33)44-29-43(50-37)42(6,7)35-18-16-17-19-36(35)46(43)30-41(3,4)5/h16-23,26,29,31H,15,24-25,27-28,30H2,1-14H3.
What are the key properties of [1'-(2,2-dimethylpropyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] 4-[[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]-2-methylpropyl]-ethylamino]-4-oxobutanoate?
[1'-(2,2-dimethylpropyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] 4-[[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]-2-methylpropyl]-ethylamino]-4-oxobutanoate has a molecular weight of 804.27 g/mol, XLogP of 10.42, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1'-(2,2-dimethylpropyl)-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] 4-[[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]-2-methylpropyl]-ethylamino]-4-oxobutanoate is sourced from PubChem (CID 58381783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).