N-[[(2S,5R)-5-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]pyrazine-2-carboxamide

C19H27N7O2 — CID 170510742

IUPACN-[[(2S,5R)-5-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]pyrazine-2-carboxamide
SMILESCN1[C@@H](CC(=O)NCCCn2ccnc2)CC[C@H]1CNC(=O)c1cnccn1
InChIInChI=1S/C19H27N7O2/c1-25-15(11-18(27)23-5-2-9-26-10-8-21-14-26)3-4-16(25)12-24-19(28)17-13-20-6-7-22-17/h6-8,10,13-16H,2-5,9,11-12H2,1H3,(H,23,27)(H,24,28)/t15-,16+/m1/s1
InChIKeyYESGKLLXYYHDNI-CVEARBPZSA-N
MW385.47 g/mol
LogP0.46
Rot. Bonds9

About N-[[(2S,5R)-5-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]pyrazine-2-carboxamide

N-[[(2S,5R)-5-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]pyrazine-2-carboxamide (PubChem CID 170510742) has the molecular formula C19H27N7O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is N-[[(2S,5R)-5-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[[(2S,5R)-5-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]pyrazine-2-carboxamide
PubChem CID170510742
Molecular FormulaC19H27N7O2
Molecular Weight385.47 g/mol
Exact Mass385.22
IUPAC NameN-[[(2S,5R)-5-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]pyrazine-2-carboxamide
SMILESCN1[C@@H](CC(=O)NCCCn2ccnc2)CC[C@H]1CNC(=O)c1cnccn1
InChIInChI=1S/C19H27N7O2/c1-25-15(11-18(27)23-5-2-9-26-10-8-21-14-26)3-4-16(25)12-24-19(28)17-13-20-6-7-22-17/h6-8,10,13-16H,2-5,9,11-12H2,1H3,(H,23,27)(H,24,28)/t15-,16+/m1/s1
InChIKeyYESGKLLXYYHDNI-CVEARBPZSA-N
XLogP0.46
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-imidazol-1-ylpropyl)-2-pyrrolidin-2-ylacetamide;dihydrochloride
CID 119827227
5-(ethylamino)-N-(3-imidazol-1-ylpropyl)pyrazine-2-carboxamide
CID 107374403
N-(3-imidazol-1-ylpropyl)-2-(oxolan-3-yl)acetamide
CID 119068889
4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-N-(3-imidazol-1-ylpropyl)pyridine-2-carboxamide
CID 56866828
N-(3-imidazol-1-ylpropyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 47447578
2-N,4-N-bis(3-imidazol-1-ylpropyl)pyridine-2,4-dicarboxamide
CID 10177866
2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
CID 166619287
N-(3-imidazol-1-ylpropyl)-2-methyl-1,3-oxazole-4-carboxamide
CID 30403008
5-(ethylamino)-N-(4-imidazol-1-ylbutyl)pyrazine-2-carboxamide
CID 107375001
3-(ethylamino)-N-(3-imidazol-1-ylpropyl)propanamide
CID 62833387
1-(4-imidazol-1-ylbutyl)-3-pyrazin-2-ylurea
CID 110492282
N-[10-(pyrazine-2-carbonylamino)decyl]pyrazine-2-carboxamide
CID 71517100

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5R)-5-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]pyrazine-2-carboxamide?
The IUPAC name of N-[[(2S,5R)-5-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]pyrazine-2-carboxamide (CID 170510742) is N-[[(2S,5R)-5-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[[(2S,5R)-5-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[[(2S,5R)-5-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]pyrazine-2-carboxamide is CN1[C@@H](CC(=O)NCCCn2ccnc2)CC[C@H]1CNC(=O)c1cnccn1.
What is the InChIKey of N-[[(2S,5R)-5-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]pyrazine-2-carboxamide?
The InChIKey is YESGKLLXYYHDNI-CVEARBPZSA-N. The full InChI is InChI=1S/C19H27N7O2/c1-25-15(11-18(27)23-5-2-9-26-10-8-21-14-26)3-4-16(25)12-24-19(28)17-13-20-6-7-22-17/h6-8,10,13-16H,2-5,9,11-12H2,1H3,(H,23,27)(H,24,28)/t15-,16+/m1/s1.
What are the key properties of N-[[(2S,5R)-5-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]pyrazine-2-carboxamide?
N-[[(2S,5R)-5-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]pyrazine-2-carboxamide has a molecular weight of 385.47 g/mol, XLogP of 0.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,5R)-5-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-1-methylpyrrolidin-2-yl]methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 170510742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).