benzyl (2S)-2-(phenylmethoxymethyl)-4-(3,4,5-trimethoxybenzoyl)-2,3-dihydropyrazine-1-carboxylate

C30H32N2O7 — CID 10007244

IUPACbenzyl (2S)-2-(phenylmethoxymethyl)-4-(3,4,5-trimethoxybenzoyl)-2,3-dihydropyrazine-1-carboxylate
SMILESCOc1cc(C(=O)N2C=CN(C(=O)OCc3ccccc3)[C@H](COCc3ccccc3)C2)cc(OC)c1OC
InChIInChI=1S/C30H32N2O7/c1-35-26-16-24(17-27(36-2)28(26)37-3)29(33)31-14-15-32(30(34)39-20-23-12-8-5-9-13-23)25(18-31)21-38-19-22-10-6-4-7-11-22/h4-17,25H,18-21H2,1-3H3/t25-/m0/s1
InChIKeyAAYMBXZJKXXGFU-VWLOTQADSA-N
MW532.59 g/mol
LogP4.86
Rot. Bonds10

About benzyl (2S)-2-(phenylmethoxymethyl)-4-(3,4,5-trimethoxybenzoyl)-2,3-dihydropyrazine-1-carboxylate

benzyl (2S)-2-(phenylmethoxymethyl)-4-(3,4,5-trimethoxybenzoyl)-2,3-dihydropyrazine-1-carboxylate (PubChem CID 10007244) has the molecular formula C30H32N2O7 and a molecular weight of 532.59 g/mol. Its IUPAC name is benzyl (2S)-2-(phenylmethoxymethyl)-4-(3,4,5-trimethoxybenzoyl)-2,3-dihydropyrazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(phenylmethoxymethyl)-4-(3,4,5-trimethoxybenzoyl)-2,3-dihydropyrazine-1-carboxylate
PubChem CID10007244
Molecular FormulaC30H32N2O7
Molecular Weight532.59 g/mol
Exact Mass532.22
IUPAC Namebenzyl (2S)-2-(phenylmethoxymethyl)-4-(3,4,5-trimethoxybenzoyl)-2,3-dihydropyrazine-1-carboxylate
SMILESCOc1cc(C(=O)N2C=CN(C(=O)OCc3ccccc3)[C@H](COCc3ccccc3)C2)cc(OC)c1OC
InChIInChI=1S/C30H32N2O7/c1-35-26-16-24(17-27(36-2)28(26)37-3)29(33)31-14-15-32(30(34)39-20-23-12-8-5-9-13-23)25(18-31)21-38-19-22-10-6-4-7-11-22/h4-17,25H,18-21H2,1-3H3/t25-/m0/s1
InChIKeyAAYMBXZJKXXGFU-VWLOTQADSA-N
XLogP4.86
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methanone;hydrochloride
CID 119412235
benzyl 1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122204910
1-(4-methoxy-3-phenylmethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 141465485
(3,5-dimethoxy-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanone
CID 826425
benzyl 2-(4-ethoxycarbonyloxy-3,5-dimethoxybenzoyl)pyrazolidine-1-carboxylate
CID 3763008
(3,4-dimethoxyphenyl)-[3-(phenylmethoxymethyl)piperidin-1-yl]methanone
CID 90505153
(4-benzyl-3-methylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110657793
benzyl (4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate
CID 11002753
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280
benzyl 4-[(5-acetyl-2-methoxyphenoxy)methyl]piperidine-1-carboxylate
CID 166624647
(4-cyclopentylpiperazin-1-yl)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methanone
CID 55584698
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 59451825

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(phenylmethoxymethyl)-4-(3,4,5-trimethoxybenzoyl)-2,3-dihydropyrazine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-(phenylmethoxymethyl)-4-(3,4,5-trimethoxybenzoyl)-2,3-dihydropyrazine-1-carboxylate (CID 10007244) is benzyl (2S)-2-(phenylmethoxymethyl)-4-(3,4,5-trimethoxybenzoyl)-2,3-dihydropyrazine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-(phenylmethoxymethyl)-4-(3,4,5-trimethoxybenzoyl)-2,3-dihydropyrazine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-(phenylmethoxymethyl)-4-(3,4,5-trimethoxybenzoyl)-2,3-dihydropyrazine-1-carboxylate is COc1cc(C(=O)N2C=CN(C(=O)OCc3ccccc3)[C@H](COCc3ccccc3)C2)cc(OC)c1OC.
What is the InChIKey of benzyl (2S)-2-(phenylmethoxymethyl)-4-(3,4,5-trimethoxybenzoyl)-2,3-dihydropyrazine-1-carboxylate?
The InChIKey is AAYMBXZJKXXGFU-VWLOTQADSA-N. The full InChI is InChI=1S/C30H32N2O7/c1-35-26-16-24(17-27(36-2)28(26)37-3)29(33)31-14-15-32(30(34)39-20-23-12-8-5-9-13-23)25(18-31)21-38-19-22-10-6-4-7-11-22/h4-17,25H,18-21H2,1-3H3/t25-/m0/s1.
What are the key properties of benzyl (2S)-2-(phenylmethoxymethyl)-4-(3,4,5-trimethoxybenzoyl)-2,3-dihydropyrazine-1-carboxylate?
benzyl (2S)-2-(phenylmethoxymethyl)-4-(3,4,5-trimethoxybenzoyl)-2,3-dihydropyrazine-1-carboxylate has a molecular weight of 532.59 g/mol, XLogP of 4.86, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(phenylmethoxymethyl)-4-(3,4,5-trimethoxybenzoyl)-2,3-dihydropyrazine-1-carboxylate is sourced from PubChem (CID 10007244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).