N-[[(3S,4R)-3,4-dihydroxy-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]pyrazine-2-carboxamide

C18H22N4O4 — CID 110139712

IUPACN-[[(3S,4R)-3,4-dihydroxy-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]pyrazine-2-carboxamide
SMILESCOc1cccc(CN2C[C@@H](O)[C@](O)(CNC(=O)c3cnccn3)C2)c1
InChIInChI=1S/C18H22N4O4/c1-26-14-4-2-3-13(7-14)9-22-10-16(23)18(25,12-22)11-21-17(24)15-8-19-5-6-20-15/h2-8,16,23,25H,9-12H2,1H3,(H,21,24)/t16-,18+/m1/s1
InChIKeyXYDJHAORAUMXHV-AEFFLSMTSA-N
MW358.40 g/mol
LogP-0.18
Rot. Bonds6

About N-[[(3S,4R)-3,4-dihydroxy-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]pyrazine-2-carboxamide

N-[[(3S,4R)-3,4-dihydroxy-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]pyrazine-2-carboxamide (PubChem CID 110139712) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is N-[[(3S,4R)-3,4-dihydroxy-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[[(3S,4R)-3,4-dihydroxy-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]pyrazine-2-carboxamide
PubChem CID110139712
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC NameN-[[(3S,4R)-3,4-dihydroxy-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]pyrazine-2-carboxamide
SMILESCOc1cccc(CN2C[C@@H](O)[C@](O)(CNC(=O)c3cnccn3)C2)c1
InChIInChI=1S/C18H22N4O4/c1-26-14-4-2-3-13(7-14)9-22-10-16(23)18(25,12-22)11-21-17(24)15-8-19-5-6-20-15/h2-8,16,23,25H,9-12H2,1H3,(H,21,24)/t16-,18+/m1/s1
InChIKeyXYDJHAORAUMXHV-AEFFLSMTSA-N
XLogP-0.18
TPSA107.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(5R,9R)-2-[(3-methoxyphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrazine-2-carboxamide
CID 155873123
N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]pyrazine-2-carboxamide
CID 122136877
N-[(3,5-dimethoxyphenyl)methyl]pyrazine-2-carboxamide
CID 24746893
N-[2-(3-methoxyphenyl)ethyl]-1-(pyrazine-2-carbonyl)azetidine-3-carboxamide
CID 90510860
N-[(6-methoxynaphthalen-2-yl)methyl]pyrazine-2-carboxamide
CID 51317152
(1S,5S)-3-[(3-methoxyphenyl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063834
N-[[(3R,4S)-3,4-dihydroxy-1-(pyrazin-2-yloxymethyl)cyclopentyl]methyl]-3-methoxybenzamide
CID 75367949
1-[(3-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 17367073
N-[[(3S,4R)-1-[[4-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]phenyl]methyl]-3,4-dihydroxypyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxamide
CID 155992105
N-[[3,4-dihydroxy-1-(pyridin-3-yloxymethyl)cyclopentyl]methyl]pyrazine-2-carboxamide
CID 163045429
N-[[(3R,4S)-3,4-dihydroxy-1-[(6-methyl-2-pyridinyl)oxymethyl]cyclopentyl]methyl]pyrazine-2-carboxamide
CID 75367843
N-[(3-methoxyphenyl)methyl]-3-[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]propanamide
CID 97282425

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4R)-3,4-dihydroxy-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]pyrazine-2-carboxamide?
The IUPAC name of N-[[(3S,4R)-3,4-dihydroxy-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]pyrazine-2-carboxamide (CID 110139712) is N-[[(3S,4R)-3,4-dihydroxy-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[[(3S,4R)-3,4-dihydroxy-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[[(3S,4R)-3,4-dihydroxy-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]pyrazine-2-carboxamide is COc1cccc(CN2C[C@@H](O)[C@](O)(CNC(=O)c3cnccn3)C2)c1.
What is the InChIKey of N-[[(3S,4R)-3,4-dihydroxy-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]pyrazine-2-carboxamide?
The InChIKey is XYDJHAORAUMXHV-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-26-14-4-2-3-13(7-14)9-22-10-16(23)18(25,12-22)11-21-17(24)15-8-19-5-6-20-15/h2-8,16,23,25H,9-12H2,1H3,(H,21,24)/t16-,18+/m1/s1.
What are the key properties of N-[[(3S,4R)-3,4-dihydroxy-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]pyrazine-2-carboxamide?
N-[[(3S,4R)-3,4-dihydroxy-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]pyrazine-2-carboxamide has a molecular weight of 358.40 g/mol, XLogP of -0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4R)-3,4-dihydroxy-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 110139712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).