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

C50H66N8O4 — CID 155102309

IUPAC(3S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one;(3S)-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-2-one
SMILESCN1CCN(c2ccccc2C[C@H]2CCN(c3ccc(C(C)(C)O)cc3)C2=O)CC1.CN1CCN(c2ccccc2C[C@H]2CCN(c3ccc(N4CCOCC4)nc3)C2=O)CC1
InChIInChI=1S/C25H33N5O2.C25H33N3O2/c1-27-10-12-28(13-11-27)23-5-3-2-4-20(23)18-21-8-9-30(25(21)31)22-6-7-24(26-19-22)29-14-16-32-17-15-29;1-25(2,30)21-8-10-22(11-9-21)28-13-12-20(24(28)29)18-19-6-4-5-7-23(19)27-16-14-26(3)15-17-27/h2-7,19,21H,8-18H2,1H3;4-11,20,30H,12-18H2,1-3H3/t21-;20-/m11/s1
InChIKeyLWULERUIYQNBQC-NWORTSARSA-N
MW843.13 g/mol
LogP5.53
Rot. Bonds10

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

(3S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one;(3S)-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-2-one (PubChem CID 155102309) has the molecular formula C50H66N8O4 and a molecular weight of 843.13 g/mol. Its IUPAC name is (3S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one;(3S)-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one;(3S)-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-2-one
PubChem CID155102309
Molecular FormulaC50H66N8O4
Molecular Weight843.13 g/mol
Exact Mass842.52
IUPAC Name(3S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one;(3S)-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-2-one
SMILESCN1CCN(c2ccccc2C[C@H]2CCN(c3ccc(C(C)(C)O)cc3)C2=O)CC1.CN1CCN(c2ccccc2C[C@H]2CCN(c3ccc(N4CCOCC4)nc3)C2=O)CC1
InChIInChI=1S/C25H33N5O2.C25H33N3O2/c1-27-10-12-28(13-11-27)23-5-3-2-4-20(23)18-21-8-9-30(25(21)31)22-6-7-24(26-19-22)29-14-16-32-17-15-29;1-25(2,30)21-8-10-22(11-9-21)28-13-12-20(24(28)29)18-19-6-4-5-7-23(19)27-16-14-26(3)15-17-27/h2-7,19,21H,8-18H2,1H3;4-11,20,30H,12-18H2,1-3H3/t21-;20-/m11/s1
InChIKeyLWULERUIYQNBQC-NWORTSARSA-N
XLogP5.53
TPSA99.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.13
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one;(3S)-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-2-one?
The IUPAC name of (3S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one;(3S)-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-2-one (CID 155102309) is (3S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one;(3S)-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one;(3S)-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one;(3S)-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-2-one is CN1CCN(c2ccccc2C[C@H]2CCN(c3ccc(C(C)(C)O)cc3)C2=O)CC1.CN1CCN(c2ccccc2C[C@H]2CCN(c3ccc(N4CCOCC4)nc3)C2=O)CC1.
What is the InChIKey of (3S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one;(3S)-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-2-one?
The InChIKey is LWULERUIYQNBQC-NWORTSARSA-N. The full InChI is InChI=1S/C25H33N5O2.C25H33N3O2/c1-27-10-12-28(13-11-27)23-5-3-2-4-20(23)18-21-8-9-30(25(21)31)22-6-7-24(26-19-22)29-14-16-32-17-15-29;1-25(2,30)21-8-10-22(11-9-21)28-13-12-20(24(28)29)18-19-6-4-5-7-23(19)27-16-14-26(3)15-17-27/h2-7,19,21H,8-18H2,1H3;4-11,20,30H,12-18H2,1-3H3/t21-;20-/m11/s1.
What are the key properties of (3S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one;(3S)-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-2-one?
(3S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one;(3S)-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-2-one has a molecular weight of 843.13 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one;(3S)-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(6-morpholin-4-yl-3-pyridinyl)pyrrolidin-2-one is sourced from PubChem (CID 155102309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).