tert-butyl N-[[5-[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indazol-5-yl]-4-ethyl-3-(4-hydroxyphenyl)-2-pyridinyl]methyl]carbamate;ethane

C38H41N5O5 — CID 166555847

IUPACtert-butyl N-[[5-[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indazol-5-yl]-4-ethyl-3-(4-hydroxyphenyl)-2-pyridinyl]methyl]carbamate;ethane
SMILESCC.CCc1c(-c2ccc3c(cnn3CCN3C(=O)c4ccccc4C3=O)c2)cnc(CNC(=O)OC(C)(C)C)c1-c1ccc(O)cc1
InChIInChI=1S/C36H35N5O5.C2H6/c1-5-26-29(20-37-30(21-38-35(45)46-36(2,3)4)32(26)22-10-13-25(42)14-11-22)23-12-15-31-24(18-23)19-39-41(31)17-16-40-33(43)27-8-6-7-9-28(27)34(40)44;1-2/h6-15,18-20,42H,5,16-17,21H2,1-4H3,(H,38,45);1-2H3
InChIKeyJCFFQAAIOVWLGQ-UHFFFAOYSA-N
MW647.78 g/mol
LogP7.38
Rot. Bonds8

About tert-butyl N-[[5-[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indazol-5-yl]-4-ethyl-3-(4-hydroxyphenyl)-2-pyridinyl]methyl]carbamate;ethane

tert-butyl N-[[5-[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indazol-5-yl]-4-ethyl-3-(4-hydroxyphenyl)-2-pyridinyl]methyl]carbamate;ethane (PubChem CID 166555847) has the molecular formula C38H41N5O5 and a molecular weight of 647.78 g/mol. Its IUPAC name is tert-butyl N-[[5-[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indazol-5-yl]-4-ethyl-3-(4-hydroxyphenyl)-2-pyridinyl]methyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[[5-[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indazol-5-yl]-4-ethyl-3-(4-hydroxyphenyl)-2-pyridinyl]methyl]carbamate;ethane
PubChem CID166555847
Molecular FormulaC38H41N5O5
Molecular Weight647.78 g/mol
Exact Mass647.31
IUPAC Nametert-butyl N-[[5-[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indazol-5-yl]-4-ethyl-3-(4-hydroxyphenyl)-2-pyridinyl]methyl]carbamate;ethane
SMILESCC.CCc1c(-c2ccc3c(cnn3CCN3C(=O)c4ccccc4C3=O)c2)cnc(CNC(=O)OC(C)(C)C)c1-c1ccc(O)cc1
InChIInChI=1S/C36H35N5O5.C2H6/c1-5-26-29(20-37-30(21-38-35(45)46-36(2,3)4)32(26)22-10-13-25(42)14-11-22)23-12-15-31-24(18-23)19-39-41(31)17-16-40-33(43)27-8-6-7-9-28(27)34(40)44;1-2/h6-15,18-20,42H,5,16-17,21H2,1-4H3,(H,38,45);1-2H3
InChIKeyJCFFQAAIOVWLGQ-UHFFFAOYSA-N
XLogP7.38
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.78
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indazol-5-yl]-4-ethyl-3-(4-hydroxyphenyl)-2-pyridinyl]methyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[[5-[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indazol-5-yl]-4-ethyl-3-(4-hydroxyphenyl)-2-pyridinyl]methyl]carbamate;ethane (CID 166555847) is tert-butyl N-[[5-[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indazol-5-yl]-4-ethyl-3-(4-hydroxyphenyl)-2-pyridinyl]methyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[[5-[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indazol-5-yl]-4-ethyl-3-(4-hydroxyphenyl)-2-pyridinyl]methyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[[5-[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indazol-5-yl]-4-ethyl-3-(4-hydroxyphenyl)-2-pyridinyl]methyl]carbamate;ethane is CC.CCc1c(-c2ccc3c(cnn3CCN3C(=O)c4ccccc4C3=O)c2)cnc(CNC(=O)OC(C)(C)C)c1-c1ccc(O)cc1.
What is the InChIKey of tert-butyl N-[[5-[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indazol-5-yl]-4-ethyl-3-(4-hydroxyphenyl)-2-pyridinyl]methyl]carbamate;ethane?
The InChIKey is JCFFQAAIOVWLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N5O5.C2H6/c1-5-26-29(20-37-30(21-38-35(45)46-36(2,3)4)32(26)22-10-13-25(42)14-11-22)23-12-15-31-24(18-23)19-39-41(31)17-16-40-33(43)27-8-6-7-9-28(27)34(40)44;1-2/h6-15,18-20,42H,5,16-17,21H2,1-4H3,(H,38,45);1-2H3.
What are the key properties of tert-butyl N-[[5-[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indazol-5-yl]-4-ethyl-3-(4-hydroxyphenyl)-2-pyridinyl]methyl]carbamate;ethane?
tert-butyl N-[[5-[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indazol-5-yl]-4-ethyl-3-(4-hydroxyphenyl)-2-pyridinyl]methyl]carbamate;ethane has a molecular weight of 647.78 g/mol, XLogP of 7.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indazol-5-yl]-4-ethyl-3-(4-hydroxyphenyl)-2-pyridinyl]methyl]carbamate;ethane is sourced from PubChem (CID 166555847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).