1-[3-[[2-(4-ethylpiperazin-1-yl)phenyl]methyl]-4-(2-hydroxypropan-2-yl)phenyl]pyrrolidin-2-one;(3S)-1-[6-(1-hydroxypentyl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one

C52H71N7O4 — CID 155102420

IUPAC1-[3-[[2-(4-ethylpiperazin-1-yl)phenyl]methyl]-4-(2-hydroxypropan-2-yl)phenyl]pyrrolidin-2-one;(3S)-1-[6-(1-hydroxypentyl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one
SMILESCCCCC(O)c1ccc(N2CC[C@H](Cc3ccccc3N3CCN(C)CC3)C2=O)cn1.CCN1CCN(c2ccccc2Cc2cc(N3CCCC3=O)ccc2C(C)(C)O)CC1
InChIInChI=1S/C26H36N4O2.C26H35N3O2/c1-3-4-9-25(31)23-11-10-22(19-27-23)30-13-12-21(26(30)32)18-20-7-5-6-8-24(20)29-16-14-28(2)15-17-29;1-4-27-14-16-28(17-15-27)24-9-6-5-8-20(24)18-21-19-22(29-13-7-10-25(29)30)11-12-23(21)26(2,3)31/h5-8,10-11,19,21,25,31H,3-4,9,12-18H2,1-2H3;5-6,8-9,11-12,19,31H,4,7,10,13-18H2,1-3H3/t21-,25?;/m1./s1
InChIKeyPDLOGSCGDGHWTH-IXBUXBJUSA-N
MW858.18 g/mol
LogP7.43
Rot. Bonds14

About 1-[3-[[2-(4-ethylpiperazin-1-yl)phenyl]methyl]-4-(2-hydroxypropan-2-yl)phenyl]pyrrolidin-2-one;(3S)-1-[6-(1-hydroxypentyl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one

1-[3-[[2-(4-ethylpiperazin-1-yl)phenyl]methyl]-4-(2-hydroxypropan-2-yl)phenyl]pyrrolidin-2-one;(3S)-1-[6-(1-hydroxypentyl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one (PubChem CID 155102420) has the molecular formula C52H71N7O4 and a molecular weight of 858.18 g/mol. Its IUPAC name is 1-[3-[[2-(4-ethylpiperazin-1-yl)phenyl]methyl]-4-(2-hydroxypropan-2-yl)phenyl]pyrrolidin-2-one;(3S)-1-[6-(1-hydroxypentyl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-(4-ethylpiperazin-1-yl)phenyl]methyl]-4-(2-hydroxypropan-2-yl)phenyl]pyrrolidin-2-one;(3S)-1-[6-(1-hydroxypentyl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one
PubChem CID155102420
Molecular FormulaC52H71N7O4
Molecular Weight858.18 g/mol
Exact Mass857.56
IUPAC Name1-[3-[[2-(4-ethylpiperazin-1-yl)phenyl]methyl]-4-(2-hydroxypropan-2-yl)phenyl]pyrrolidin-2-one;(3S)-1-[6-(1-hydroxypentyl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one
SMILESCCCCC(O)c1ccc(N2CC[C@H](Cc3ccccc3N3CCN(C)CC3)C2=O)cn1.CCN1CCN(c2ccccc2Cc2cc(N3CCCC3=O)ccc2C(C)(C)O)CC1
InChIInChI=1S/C26H36N4O2.C26H35N3O2/c1-3-4-9-25(31)23-11-10-22(19-27-23)30-13-12-21(26(30)32)18-20-7-5-6-8-24(20)29-16-14-28(2)15-17-29;1-4-27-14-16-28(17-15-27)24-9-6-5-8-20(24)18-21-19-22(29-13-7-10-25(29)30)11-12-23(21)26(2,3)31/h5-8,10-11,19,21,25,31H,3-4,9,12-18H2,1-2H3;5-6,8-9,11-12,19,31H,4,7,10,13-18H2,1-3H3/t21-,25?;/m1./s1
InChIKeyPDLOGSCGDGHWTH-IXBUXBJUSA-N
XLogP7.43
TPSA106.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.18
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[3-[[2-(4-ethylpiperazin-1-yl)phenyl]methyl]-4-(2-hydroxypropan-2-yl)phenyl]pyrrolidin-2-one;(3S)-1-[6-(1-hydroxypentyl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(4-ethylpiperazin-1-yl)phenyl]methyl]-4-(2-hydroxypropan-2-yl)phenyl]pyrrolidin-2-one;(3S)-1-[6-(1-hydroxypentyl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[2-(4-ethylpiperazin-1-yl)phenyl]methyl]-4-(2-hydroxypropan-2-yl)phenyl]pyrrolidin-2-one;(3S)-1-[6-(1-hydroxypentyl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one (CID 155102420) is 1-[3-[[2-(4-ethylpiperazin-1-yl)phenyl]methyl]-4-(2-hydroxypropan-2-yl)phenyl]pyrrolidin-2-one;(3S)-1-[6-(1-hydroxypentyl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[2-(4-ethylpiperazin-1-yl)phenyl]methyl]-4-(2-hydroxypropan-2-yl)phenyl]pyrrolidin-2-one;(3S)-1-[6-(1-hydroxypentyl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[2-(4-ethylpiperazin-1-yl)phenyl]methyl]-4-(2-hydroxypropan-2-yl)phenyl]pyrrolidin-2-one;(3S)-1-[6-(1-hydroxypentyl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one is CCCCC(O)c1ccc(N2CC[C@H](Cc3ccccc3N3CCN(C)CC3)C2=O)cn1.CCN1CCN(c2ccccc2Cc2cc(N3CCCC3=O)ccc2C(C)(C)O)CC1.
What is the InChIKey of 1-[3-[[2-(4-ethylpiperazin-1-yl)phenyl]methyl]-4-(2-hydroxypropan-2-yl)phenyl]pyrrolidin-2-one;(3S)-1-[6-(1-hydroxypentyl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is PDLOGSCGDGHWTH-IXBUXBJUSA-N. The full InChI is InChI=1S/C26H36N4O2.C26H35N3O2/c1-3-4-9-25(31)23-11-10-22(19-27-23)30-13-12-21(26(30)32)18-20-7-5-6-8-24(20)29-16-14-28(2)15-17-29;1-4-27-14-16-28(17-15-27)24-9-6-5-8-20(24)18-21-19-22(29-13-7-10-25(29)30)11-12-23(21)26(2,3)31/h5-8,10-11,19,21,25,31H,3-4,9,12-18H2,1-2H3;5-6,8-9,11-12,19,31H,4,7,10,13-18H2,1-3H3/t21-,25?;/m1./s1.
What are the key properties of 1-[3-[[2-(4-ethylpiperazin-1-yl)phenyl]methyl]-4-(2-hydroxypropan-2-yl)phenyl]pyrrolidin-2-one;(3S)-1-[6-(1-hydroxypentyl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one?
1-[3-[[2-(4-ethylpiperazin-1-yl)phenyl]methyl]-4-(2-hydroxypropan-2-yl)phenyl]pyrrolidin-2-one;(3S)-1-[6-(1-hydroxypentyl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 858.18 g/mol, XLogP of 7.43, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(4-ethylpiperazin-1-yl)phenyl]methyl]-4-(2-hydroxypropan-2-yl)phenyl]pyrrolidin-2-one;(3S)-1-[6-(1-hydroxypentyl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 155102420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).