(4S)-7-(3-chlorophenyl)-6-phenyl-4-[2-[[(3S)-piperidin-3-yl]amino]ethyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

C26H29ClN4O — CID 89487323

IUPAC(4S)-7-(3-chlorophenyl)-6-phenyl-4-[2-[[(3S)-piperidin-3-yl]amino]ethyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESO=C1NC[C@H](CCN[C@H]2CCCNC2)n2c1cc(-c1cccc(Cl)c1)c2-c1ccccc1
InChIInChI=1S/C26H29ClN4O/c27-20-9-4-8-19(14-20)23-15-24-26(32)30-17-22(11-13-29-21-10-5-12-28-16-21)31(24)25(23)18-6-2-1-3-7-18/h1-4,6-9,14-15,21-22,28-29H,5,10-13,16-17H2,(H,30,32)/t21-,22-/m0/s1
InChIKeyOKQXAUVEUBOHOF-VXKWHMMOSA-N
MW449.00 g/mol
LogP4.49
Rot. Bonds6

About (4S)-7-(3-chlorophenyl)-6-phenyl-4-[2-[[(3S)-piperidin-3-yl]amino]ethyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

(4S)-7-(3-chlorophenyl)-6-phenyl-4-[2-[[(3S)-piperidin-3-yl]amino]ethyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 89487323) has the molecular formula C26H29ClN4O and a molecular weight of 449.00 g/mol. Its IUPAC name is (4S)-7-(3-chlorophenyl)-6-phenyl-4-[2-[[(3S)-piperidin-3-yl]amino]ethyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name(4S)-7-(3-chlorophenyl)-6-phenyl-4-[2-[[(3S)-piperidin-3-yl]amino]ethyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID89487323
Molecular FormulaC26H29ClN4O
Molecular Weight449.00 g/mol
Exact Mass448.20
IUPAC Name(4S)-7-(3-chlorophenyl)-6-phenyl-4-[2-[[(3S)-piperidin-3-yl]amino]ethyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESO=C1NC[C@H](CCN[C@H]2CCCNC2)n2c1cc(-c1cccc(Cl)c1)c2-c1ccccc1
InChIInChI=1S/C26H29ClN4O/c27-20-9-4-8-19(14-20)23-15-24-26(32)30-17-22(11-13-29-21-10-5-12-28-16-21)31(24)25(23)18-6-2-1-3-7-18/h1-4,6-9,14-15,21-22,28-29H,5,10-13,16-17H2,(H,30,32)/t21-,22-/m0/s1
InChIKeyOKQXAUVEUBOHOF-VXKWHMMOSA-N
XLogP4.49
TPSA58.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.00
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4S)-7-(3-chlorophenyl)-6-phenyl-4-[2-[[(3S)-piperidin-3-yl]amino]ethyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-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 (4S)-7-(3-chlorophenyl)-6-phenyl-4-[2-[[(3S)-piperidin-3-yl]amino]ethyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of (4S)-7-(3-chlorophenyl)-6-phenyl-4-[2-[[(3S)-piperidin-3-yl]amino]ethyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 89487323) is (4S)-7-(3-chlorophenyl)-6-phenyl-4-[2-[[(3S)-piperidin-3-yl]amino]ethyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for (4S)-7-(3-chlorophenyl)-6-phenyl-4-[2-[[(3S)-piperidin-3-yl]amino]ethyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for (4S)-7-(3-chlorophenyl)-6-phenyl-4-[2-[[(3S)-piperidin-3-yl]amino]ethyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is O=C1NC[C@H](CCN[C@H]2CCCNC2)n2c1cc(-c1cccc(Cl)c1)c2-c1ccccc1.
What is the InChIKey of (4S)-7-(3-chlorophenyl)-6-phenyl-4-[2-[[(3S)-piperidin-3-yl]amino]ethyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is OKQXAUVEUBOHOF-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H29ClN4O/c27-20-9-4-8-19(14-20)23-15-24-26(32)30-17-22(11-13-29-21-10-5-12-28-16-21)31(24)25(23)18-6-2-1-3-7-18/h1-4,6-9,14-15,21-22,28-29H,5,10-13,16-17H2,(H,30,32)/t21-,22-/m0/s1.
What are the key properties of (4S)-7-(3-chlorophenyl)-6-phenyl-4-[2-[[(3S)-piperidin-3-yl]amino]ethyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
(4S)-7-(3-chlorophenyl)-6-phenyl-4-[2-[[(3S)-piperidin-3-yl]amino]ethyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 449.00 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-(3-chlorophenyl)-6-phenyl-4-[2-[[(3S)-piperidin-3-yl]amino]ethyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 89487323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).