[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-[3-(5-hydroxy-2-pyridinyl)phenyl]methanone

C21H26N4O3 — CID 122557992

IUPAC[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-[3-(5-hydroxy-2-pyridinyl)phenyl]methanone
SMILESCN1CCN([C@H]2CN(C(=O)c3cccc(-c4ccc(O)cn4)c3)C[C@@H]2O)CC1
InChIInChI=1S/C21H26N4O3/c1-23-7-9-24(10-8-23)19-13-25(14-20(19)27)21(28)16-4-2-3-15(11-16)18-6-5-17(26)12-22-18/h2-6,11-12,19-20,26-27H,7-10,13-14H2,1H3/t19-,20-/m0/s1
InChIKeyKYYDTGNQPYXASI-PMACEKPBSA-N
MW382.46 g/mol
LogP0.89
Rot. Bonds3

About [(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-[3-(5-hydroxy-2-pyridinyl)phenyl]methanone

[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-[3-(5-hydroxy-2-pyridinyl)phenyl]methanone (PubChem CID 122557992) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is [(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-[3-(5-hydroxy-2-pyridinyl)phenyl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-[3-(5-hydroxy-2-pyridinyl)phenyl]methanone
PubChem CID122557992
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-[3-(5-hydroxy-2-pyridinyl)phenyl]methanone
SMILESCN1CCN([C@H]2CN(C(=O)c3cccc(-c4ccc(O)cn4)c3)C[C@@H]2O)CC1
InChIInChI=1S/C21H26N4O3/c1-23-7-9-24(10-8-23)19-13-25(14-20(19)27)21(28)16-4-2-3-15(11-16)18-6-5-17(26)12-22-18/h2-6,11-12,19-20,26-27H,7-10,13-14H2,1H3/t19-,20-/m0/s1
InChIKeyKYYDTGNQPYXASI-PMACEKPBSA-N
XLogP0.89
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-[3-(6-methyl-3-pyridinyl)phenyl]methanone
CID 121497369
2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone
CID 110108414
[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(1-methylindol-6-yl)methanone
CID 118768174
[3-(5-hydroxy-2-pyridinyl)phenyl]-[4-(2-methylphenyl)-1,4-diazepan-1-yl]methanone
CID 122571578
N-[2-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 118788245
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-hydroxyphenyl)methanone
CID 79403646
[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 110108393
[3-(3-methylphenyl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 71690161
1-[6-[3-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]phenyl]-3-pyridinyl]ethanone
CID 122569399
(4-methylpiperazin-1-yl)-[3-(1,3-thiazol-2-yl)phenyl]methanone
CID 110372090
[3-(difluoromethoxy)phenyl]-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]methanone
CID 91759745
formic acid;[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone
CID 154908724

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-[3-(5-hydroxy-2-pyridinyl)phenyl]methanone?
The IUPAC name of [(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-[3-(5-hydroxy-2-pyridinyl)phenyl]methanone (CID 122557992) is [(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-[3-(5-hydroxy-2-pyridinyl)phenyl]methanone.
What is the SMILES notation for [(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-[3-(5-hydroxy-2-pyridinyl)phenyl]methanone?
The canonical SMILES for [(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-[3-(5-hydroxy-2-pyridinyl)phenyl]methanone is CN1CCN([C@H]2CN(C(=O)c3cccc(-c4ccc(O)cn4)c3)C[C@@H]2O)CC1.
What is the InChIKey of [(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-[3-(5-hydroxy-2-pyridinyl)phenyl]methanone?
The InChIKey is KYYDTGNQPYXASI-PMACEKPBSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-23-7-9-24(10-8-23)19-13-25(14-20(19)27)21(28)16-4-2-3-15(11-16)18-6-5-17(26)12-22-18/h2-6,11-12,19-20,26-27H,7-10,13-14H2,1H3/t19-,20-/m0/s1.
What are the key properties of [(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-[3-(5-hydroxy-2-pyridinyl)phenyl]methanone?
[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-[3-(5-hydroxy-2-pyridinyl)phenyl]methanone has a molecular weight of 382.46 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-[3-(5-hydroxy-2-pyridinyl)phenyl]methanone is sourced from PubChem (CID 122557992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).