tert-butyl N-[[5-[3-[5-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate

C37H44N6O5 — CID 135992104

IUPACtert-butyl N-[[5-[3-[5-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate
SMILESCCN(Cc1cncc(-c2ccc3c(c2)c(-c2ncc(-c4ccc(OC)c(OC)c4)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C
InChIInChI=1S/C37H44N6O5/c1-8-42(36(44)48-37(3,4)5)22-26-19-38-20-28(23(26)2)24-12-14-30-27(17-24)34(41-43(30)33-11-9-10-16-47-33)35-39-21-29(40-35)25-13-15-31(45-6)32(18-25)46-7/h12-15,17-21,33H,8-11,16,22H2,1-7H3,(H,39,40)
InChIKeyMKOAVMQFEKECRT-UHFFFAOYSA-N
MW652.80 g/mol
LogP7.94
Rot. Bonds9

About tert-butyl N-[[5-[3-[5-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate

tert-butyl N-[[5-[3-[5-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate (PubChem CID 135992104) has the molecular formula C37H44N6O5 and a molecular weight of 652.80 g/mol. Its IUPAC name is tert-butyl N-[[5-[3-[5-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[3-[5-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate
PubChem CID135992104
Molecular FormulaC37H44N6O5
Molecular Weight652.80 g/mol
Exact Mass652.34
IUPAC Nametert-butyl N-[[5-[3-[5-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate
SMILESCCN(Cc1cncc(-c2ccc3c(c2)c(-c2ncc(-c4ccc(OC)c(OC)c4)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C
InChIInChI=1S/C37H44N6O5/c1-8-42(36(44)48-37(3,4)5)22-26-19-38-20-28(23(26)2)24-12-14-30-27(17-24)34(41-43(30)33-11-9-10-16-47-33)35-39-21-29(40-35)25-13-15-31(45-6)32(18-25)46-7/h12-15,17-21,33H,8-11,16,22H2,1-7H3,(H,39,40)
InChIKeyMKOAVMQFEKECRT-UHFFFAOYSA-N
XLogP7.94
TPSA116.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.80
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[3-[5-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[[5-[3-[5-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate (CID 135992104) is tert-butyl N-[[5-[3-[5-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-[3-[5-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[[5-[3-[5-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate is CCN(Cc1cncc(-c2ccc3c(c2)c(-c2ncc(-c4ccc(OC)c(OC)c4)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[5-[3-[5-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate?
The InChIKey is MKOAVMQFEKECRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N6O5/c1-8-42(36(44)48-37(3,4)5)22-26-19-38-20-28(23(26)2)24-12-14-30-27(17-24)34(41-43(30)33-11-9-10-16-47-33)35-39-21-29(40-35)25-13-15-31(45-6)32(18-25)46-7/h12-15,17-21,33H,8-11,16,22H2,1-7H3,(H,39,40).
What are the key properties of tert-butyl N-[[5-[3-[5-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate?
tert-butyl N-[[5-[3-[5-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate has a molecular weight of 652.80 g/mol, XLogP of 7.94, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[3-[5-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate is sourced from PubChem (CID 135992104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).