1-[2-chloro-4-[2-hydroxy-3-[5-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]phenyl]pyrrolidin-2-one

C26H27ClN4O2 — CID 167218868

IUPAC1-[2-chloro-4-[2-hydroxy-3-[5-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]phenyl]pyrrolidin-2-one
SMILESC[C@@H]1CN(c2cncc(-c3cccc(-c4ccc(N5CCCC5=O)c(Cl)c4)c3O)c2)CCN1
InChIInChI=1S/C26H27ClN4O2/c1-17-16-30(11-9-29-17)20-12-19(14-28-15-20)22-5-2-4-21(26(22)33)18-7-8-24(23(27)13-18)31-10-3-6-25(31)32/h2,4-5,7-8,12-15,17,29,33H,3,6,9-11,16H2,1H3/t17-/m1/s1
InChIKeySGHLLPUVRYFGEY-QGZVFWFLSA-N
MW462.98 g/mol
LogP4.70
Rot. Bonds4

About 1-[2-chloro-4-[2-hydroxy-3-[5-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]phenyl]pyrrolidin-2-one

1-[2-chloro-4-[2-hydroxy-3-[5-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]phenyl]pyrrolidin-2-one (PubChem CID 167218868) has the molecular formula C26H27ClN4O2 and a molecular weight of 462.98 g/mol. Its IUPAC name is 1-[2-chloro-4-[2-hydroxy-3-[5-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-chloro-4-[2-hydroxy-3-[5-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]phenyl]pyrrolidin-2-one
PubChem CID167218868
Molecular FormulaC26H27ClN4O2
Molecular Weight462.98 g/mol
Exact Mass462.18
IUPAC Name1-[2-chloro-4-[2-hydroxy-3-[5-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]phenyl]pyrrolidin-2-one
SMILESC[C@@H]1CN(c2cncc(-c3cccc(-c4ccc(N5CCCC5=O)c(Cl)c4)c3O)c2)CCN1
InChIInChI=1S/C26H27ClN4O2/c1-17-16-30(11-9-29-17)20-12-19(14-28-15-20)22-5-2-4-21(26(22)33)18-7-8-24(23(27)13-18)31-10-3-6-25(31)32/h2,4-5,7-8,12-15,17,29,33H,3,6,9-11,16H2,1H3/t17-/m1/s1
InChIKeySGHLLPUVRYFGEY-QGZVFWFLSA-N
XLogP4.70
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-chloro-4-[2-hydroxy-3-[5-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]phenyl]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 1-[2-chloro-4-[2-hydroxy-3-[5-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-chloro-4-[2-hydroxy-3-[5-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]phenyl]pyrrolidin-2-one (CID 167218868) is 1-[2-chloro-4-[2-hydroxy-3-[5-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-chloro-4-[2-hydroxy-3-[5-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-chloro-4-[2-hydroxy-3-[5-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]phenyl]pyrrolidin-2-one is C[C@@H]1CN(c2cncc(-c3cccc(-c4ccc(N5CCCC5=O)c(Cl)c4)c3O)c2)CCN1.
What is the InChIKey of 1-[2-chloro-4-[2-hydroxy-3-[5-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]phenyl]pyrrolidin-2-one?
The InChIKey is SGHLLPUVRYFGEY-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H27ClN4O2/c1-17-16-30(11-9-29-17)20-12-19(14-28-15-20)22-5-2-4-21(26(22)33)18-7-8-24(23(27)13-18)31-10-3-6-25(31)32/h2,4-5,7-8,12-15,17,29,33H,3,6,9-11,16H2,1H3/t17-/m1/s1.
What are the key properties of 1-[2-chloro-4-[2-hydroxy-3-[5-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]phenyl]pyrrolidin-2-one?
1-[2-chloro-4-[2-hydroxy-3-[5-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]phenyl]pyrrolidin-2-one has a molecular weight of 462.98 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[2-hydroxy-3-[5-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 167218868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).