2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide

C31H31N5O7 — CID 3191727

IUPAC2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1cccc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cc3c(cc2C(C)=O)OCO3)c1
InChIInChI=1S/C31H31N5O7/c1-19(37)23-14-27-28(43-18-42-27)15-26(23)36(29(38)17-35-25-11-4-3-10-24(25)33-34-35)30(20-7-5-8-21(13-20)40-2)31(39)32-16-22-9-6-12-41-22/h3-5,7-8,10-11,13-15,22,30H,6,9,12,16-18H2,1-2H3,(H,32,39)
InChIKeyJUDQHISWIJZTNS-UHFFFAOYSA-N
MW585.62 g/mol
LogP3.44
Rot. Bonds10

About 2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide

2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3191727) has the molecular formula C31H31N5O7 and a molecular weight of 585.62 g/mol. Its IUPAC name is 2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3191727
Molecular FormulaC31H31N5O7
Molecular Weight585.62 g/mol
Exact Mass585.22
IUPAC Name2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1cccc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cc3c(cc2C(C)=O)OCO3)c1
InChIInChI=1S/C31H31N5O7/c1-19(37)23-14-27-28(43-18-42-27)15-26(23)36(29(38)17-35-25-11-4-3-10-24(25)33-34-35)30(20-7-5-8-21(13-20)40-2)31(39)32-16-22-9-6-12-41-22/h3-5,7-8,10-11,13-15,22,30H,6,9,12,16-18H2,1-2H3,(H,32,39)
InChIKeyJUDQHISWIJZTNS-UHFFFAOYSA-N
XLogP3.44
TPSA134.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.62
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 93473407
2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 3191531
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide
CID 98098730
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide
CID 98098729
(2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3,4-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 98098265
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 3191485
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 25314555
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-2-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 25312180
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 98098855
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 25314516
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-2-(3,4-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98098257
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(4-morpholin-4-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1168396

Frequently Asked Questions

What is the IUPAC name of 2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide (CID 3191727) is 2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide is COc1cccc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2cc3c(cc2C(C)=O)OCO3)c1.
What is the InChIKey of 2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is JUDQHISWIJZTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O7/c1-19(37)23-14-27-28(43-18-42-27)15-26(23)36(29(38)17-35-25-11-4-3-10-24(25)33-34-35)30(20-7-5-8-21(13-20)40-2)31(39)32-16-22-9-6-12-41-22/h3-5,7-8,10-11,13-15,22,30H,6,9,12,16-18H2,1-2H3,(H,32,39).
What are the key properties of 2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide?
2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 585.62 g/mol, XLogP of 3.44, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3191727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).