[(3S)-3-[[5-(1-methylimidazol-2-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone

C23H22N6O — CID 125006434

IUPAC[(3S)-3-[[5-(1-methylimidazol-2-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone
SMILESCn1ccnc1-c1cnc(C[C@@H]2CCN(C(=O)c3ccc4ccccc4n3)C2)cn1
InChIInChI=1S/C23H22N6O/c1-28-11-9-24-22(28)21-14-25-18(13-26-21)12-16-8-10-29(15-16)23(30)20-7-6-17-4-2-3-5-19(17)27-20/h2-7,9,11,13-14,16H,8,10,12,15H2,1H3/t16-/m0/s1
InChIKeyUGCLFBBYVBFOGW-INIZCTEOSA-N
MW398.47 g/mol
LogP3.13
Rot. Bonds4

About [(3S)-3-[[5-(1-methylimidazol-2-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone

[(3S)-3-[[5-(1-methylimidazol-2-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone (PubChem CID 125006434) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is [(3S)-3-[[5-(1-methylimidazol-2-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-[[5-(1-methylimidazol-2-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone
PubChem CID125006434
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name[(3S)-3-[[5-(1-methylimidazol-2-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone
SMILESCn1ccnc1-c1cnc(C[C@@H]2CCN(C(=O)c3ccc4ccccc4n3)C2)cn1
InChIInChI=1S/C23H22N6O/c1-28-11-9-24-22(28)21-14-25-18(13-26-21)12-16-8-10-29(15-16)23(30)20-7-6-17-4-2-3-5-19(17)27-20/h2-7,9,11,13-14,16H,8,10,12,15H2,1H3/t16-/m0/s1
InChIKeyUGCLFBBYVBFOGW-INIZCTEOSA-N
XLogP3.13
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-3-[[5-(1-methylimidazol-2-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 124991268
[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 124977592
[4-[[5-(1-methylimidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 110131951
[4-[[6-(1-methylimidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 110110205
(3S)-N,N-dimethyl-3-[[5-(1-methylimidazol-2-yl)pyrazin-2-yl]methyl]pyrrolidine-1-sulfonamide
CID 124981650
[4-(chloromethyl)piperidin-1-yl]-quinolin-2-ylmethanone
CID 63398231
cyclobutyl-[(3R)-3-[[6-(1-methylimidazol-2-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]methanone
CID 124993993
(3-fluorophenyl)-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 125007681
2-(1-methylimidazol-2-yl)-5-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]pyrazine
CID 110109866
[(3R)-3-aminopiperidin-1-yl]-quinolin-2-ylmethanone
CID 102978482
(4-amino-3-methylpiperidin-1-yl)-quinolin-2-ylmethanone
CID 79868417
[(3R)-3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone
CID 125014804

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[5-(1-methylimidazol-2-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone?
The IUPAC name of [(3S)-3-[[5-(1-methylimidazol-2-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone (CID 125006434) is [(3S)-3-[[5-(1-methylimidazol-2-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone.
What is the SMILES notation for [(3S)-3-[[5-(1-methylimidazol-2-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone?
The canonical SMILES for [(3S)-3-[[5-(1-methylimidazol-2-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone is Cn1ccnc1-c1cnc(C[C@@H]2CCN(C(=O)c3ccc4ccccc4n3)C2)cn1.
What is the InChIKey of [(3S)-3-[[5-(1-methylimidazol-2-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone?
The InChIKey is UGCLFBBYVBFOGW-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22N6O/c1-28-11-9-24-22(28)21-14-25-18(13-26-21)12-16-8-10-29(15-16)23(30)20-7-6-17-4-2-3-5-19(17)27-20/h2-7,9,11,13-14,16H,8,10,12,15H2,1H3/t16-/m0/s1.
What are the key properties of [(3S)-3-[[5-(1-methylimidazol-2-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone?
[(3S)-3-[[5-(1-methylimidazol-2-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone has a molecular weight of 398.47 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[5-(1-methylimidazol-2-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone is sourced from PubChem (CID 125006434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).