tert-butyl N-[2-(dimethylamino)ethyl]-N-[3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate

C33H45FN4O5 — CID 162752514

IUPACtert-butyl N-[2-(dimethylamino)ethyl]-N-[3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate
SMILESCCc1cc(O)c(F)cc1-c1cc(OC2CC(N(CCN(C)C)C(=O)OC(C)(C)C)C2)c2cnn(C3CCCCO3)c2c1
InChIInChI=1S/C33H45FN4O5/c1-7-21-15-29(39)27(34)19-25(21)22-14-28-26(20-35-38(28)31-10-8-9-13-41-31)30(16-22)42-24-17-23(18-24)37(12-11-36(5)6)32(40)43-33(2,3)4/h14-16,19-20,23-24,31,39H,7-13,17-18H2,1-6H3
InChIKeyWGKUQDHGOXJTJW-UHFFFAOYSA-N
MW596.74 g/mol
LogP6.52
Rot. Bonds9

About tert-butyl N-[2-(dimethylamino)ethyl]-N-[3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate

tert-butyl N-[2-(dimethylamino)ethyl]-N-[3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate (PubChem CID 162752514) has the molecular formula C33H45FN4O5 and a molecular weight of 596.74 g/mol. Its IUPAC name is tert-butyl N-[2-(dimethylamino)ethyl]-N-[3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(dimethylamino)ethyl]-N-[3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate
PubChem CID162752514
Molecular FormulaC33H45FN4O5
Molecular Weight596.74 g/mol
Exact Mass596.34
IUPAC Nametert-butyl N-[2-(dimethylamino)ethyl]-N-[3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate
SMILESCCc1cc(O)c(F)cc1-c1cc(OC2CC(N(CCN(C)C)C(=O)OC(C)(C)C)C2)c2cnn(C3CCCCO3)c2c1
InChIInChI=1S/C33H45FN4O5/c1-7-21-15-29(39)27(34)19-25(21)22-14-28-26(20-35-38(28)31-10-8-9-13-41-31)30(16-22)42-24-17-23(18-24)37(12-11-36(5)6)32(40)43-33(2,3)4/h14-16,19-20,23-24,31,39H,7-13,17-18H2,1-6H3
InChIKeyWGKUQDHGOXJTJW-UHFFFAOYSA-N
XLogP6.52
TPSA89.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.74
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(dimethylamino)ethyl]-N-[3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[2-(dimethylamino)ethyl]-N-[3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate (CID 162752514) is tert-butyl N-[2-(dimethylamino)ethyl]-N-[3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(dimethylamino)ethyl]-N-[3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(dimethylamino)ethyl]-N-[3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate is CCc1cc(O)c(F)cc1-c1cc(OC2CC(N(CCN(C)C)C(=O)OC(C)(C)C)C2)c2cnn(C3CCCCO3)c2c1.
What is the InChIKey of tert-butyl N-[2-(dimethylamino)ethyl]-N-[3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate?
The InChIKey is WGKUQDHGOXJTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45FN4O5/c1-7-21-15-29(39)27(34)19-25(21)22-14-28-26(20-35-38(28)31-10-8-9-13-41-31)30(16-22)42-24-17-23(18-24)37(12-11-36(5)6)32(40)43-33(2,3)4/h14-16,19-20,23-24,31,39H,7-13,17-18H2,1-6H3.
What are the key properties of tert-butyl N-[2-(dimethylamino)ethyl]-N-[3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate?
tert-butyl N-[2-(dimethylamino)ethyl]-N-[3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate has a molecular weight of 596.74 g/mol, XLogP of 6.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(dimethylamino)ethyl]-N-[3-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxycyclobutyl]carbamate is sourced from PubChem (CID 162752514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).