4-[1-[4-(dimethylamino)phenyl]-2-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl)ethyl]-N,N-dimethylaniline

C40H42N4O — CID 57132947

IUPAC4-[1-[4-(dimethylamino)phenyl]-2-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl)ethyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C(Cc2cc3c(c4ccccc24)N=CC2(O3)N(C)c3ccccc3C2(C)C)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C40H42N4O/c1-39(2)35-14-10-11-15-36(35)44(7)40(39)26-41-38-33-13-9-8-12-32(33)29(25-37(38)45-40)24-34(27-16-20-30(21-17-27)42(3)4)28-18-22-31(23-19-28)43(5)6/h8-23,25-26,34H,24H2,1-7H3
InChIKeySQHWUBKAVSFFQX-UHFFFAOYSA-N
MW594.80 g/mol
LogP8.56
Rot. Bonds6

About 4-[1-[4-(dimethylamino)phenyl]-2-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl)ethyl]-N,N-dimethylaniline

4-[1-[4-(dimethylamino)phenyl]-2-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl)ethyl]-N,N-dimethylaniline (PubChem CID 57132947) has the molecular formula C40H42N4O and a molecular weight of 594.80 g/mol. Its IUPAC name is 4-[1-[4-(dimethylamino)phenyl]-2-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl)ethyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[1-[4-(dimethylamino)phenyl]-2-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl)ethyl]-N,N-dimethylaniline
PubChem CID57132947
Molecular FormulaC40H42N4O
Molecular Weight594.80 g/mol
Exact Mass594.34
IUPAC Name4-[1-[4-(dimethylamino)phenyl]-2-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl)ethyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C(Cc2cc3c(c4ccccc24)N=CC2(O3)N(C)c3ccccc3C2(C)C)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C40H42N4O/c1-39(2)35-14-10-11-15-36(35)44(7)40(39)26-41-38-33-13-9-8-12-32(33)29(25-37(38)45-40)24-34(27-16-20-30(21-17-27)42(3)4)28-18-22-31(23-19-28)43(5)6/h8-23,25-26,34H,24H2,1-7H3
InChIKeySQHWUBKAVSFFQX-UHFFFAOYSA-N
XLogP8.56
TPSA31.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.80
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(dimethylamino)phenyl]-2-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl)ethyl]-N,N-dimethylaniline?
The IUPAC name of 4-[1-[4-(dimethylamino)phenyl]-2-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl)ethyl]-N,N-dimethylaniline (CID 57132947) is 4-[1-[4-(dimethylamino)phenyl]-2-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl)ethyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[1-[4-(dimethylamino)phenyl]-2-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl)ethyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[1-[4-(dimethylamino)phenyl]-2-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl)ethyl]-N,N-dimethylaniline is CN(C)c1ccc(C(Cc2cc3c(c4ccccc24)N=CC2(O3)N(C)c3ccccc3C2(C)C)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 4-[1-[4-(dimethylamino)phenyl]-2-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl)ethyl]-N,N-dimethylaniline?
The InChIKey is SQHWUBKAVSFFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N4O/c1-39(2)35-14-10-11-15-36(35)44(7)40(39)26-41-38-33-13-9-8-12-32(33)29(25-37(38)45-40)24-34(27-16-20-30(21-17-27)42(3)4)28-18-22-31(23-19-28)43(5)6/h8-23,25-26,34H,24H2,1-7H3.
What are the key properties of 4-[1-[4-(dimethylamino)phenyl]-2-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl)ethyl]-N,N-dimethylaniline?
4-[1-[4-(dimethylamino)phenyl]-2-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl)ethyl]-N,N-dimethylaniline has a molecular weight of 594.80 g/mol, XLogP of 8.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(dimethylamino)phenyl]-2-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-6-yl)ethyl]-N,N-dimethylaniline is sourced from PubChem (CID 57132947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).