4-(3-hydroxy-1,2-dihydropyridin-6-yl)-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperazin-2-one

C21H26N4O3 — CID 163691277

IUPAC4-(3-hydroxy-1,2-dihydropyridin-6-yl)-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperazin-2-one
SMILESCc1ccc(CN2CC[C@@H](N3CCN(C4=CC=C(O)CN4)CC3=O)C2=O)cc1
InChIInChI=1S/C21H26N4O3/c1-15-2-4-16(5-3-15)13-24-9-8-18(21(24)28)25-11-10-23(14-20(25)27)19-7-6-17(26)12-22-19/h2-7,18,22,26H,8-14H2,1H3/t18-/m1/s1
InChIKeyJTDZAMRYDXUXRY-GOSISDBHSA-N
MW382.46 g/mol
LogP1.13
Rot. Bonds4

About 4-(3-hydroxy-1,2-dihydropyridin-6-yl)-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperazin-2-one

4-(3-hydroxy-1,2-dihydropyridin-6-yl)-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperazin-2-one (PubChem CID 163691277) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-(3-hydroxy-1,2-dihydropyridin-6-yl)-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperazin-2-one.

Molecular Properties

Compound Name4-(3-hydroxy-1,2-dihydropyridin-6-yl)-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperazin-2-one
PubChem CID163691277
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name4-(3-hydroxy-1,2-dihydropyridin-6-yl)-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperazin-2-one
SMILESCc1ccc(CN2CC[C@@H](N3CCN(C4=CC=C(O)CN4)CC3=O)C2=O)cc1
InChIInChI=1S/C21H26N4O3/c1-15-2-4-16(5-3-15)13-24-9-8-18(21(24)28)25-11-10-23(14-20(25)27)19-7-6-17(26)12-22-19/h2-7,18,22,26H,8-14H2,1H3/t18-/m1/s1
InChIKeyJTDZAMRYDXUXRY-GOSISDBHSA-N
XLogP1.13
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-1,2-dihydropyridin-6-yl)-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperazin-2-one?
The IUPAC name of 4-(3-hydroxy-1,2-dihydropyridin-6-yl)-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperazin-2-one (CID 163691277) is 4-(3-hydroxy-1,2-dihydropyridin-6-yl)-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperazin-2-one.
What is the SMILES notation for 4-(3-hydroxy-1,2-dihydropyridin-6-yl)-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperazin-2-one?
The canonical SMILES for 4-(3-hydroxy-1,2-dihydropyridin-6-yl)-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperazin-2-one is Cc1ccc(CN2CC[C@@H](N3CCN(C4=CC=C(O)CN4)CC3=O)C2=O)cc1.
What is the InChIKey of 4-(3-hydroxy-1,2-dihydropyridin-6-yl)-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperazin-2-one?
The InChIKey is JTDZAMRYDXUXRY-GOSISDBHSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-15-2-4-16(5-3-15)13-24-9-8-18(21(24)28)25-11-10-23(14-20(25)27)19-7-6-17(26)12-22-19/h2-7,18,22,26H,8-14H2,1H3/t18-/m1/s1.
What are the key properties of 4-(3-hydroxy-1,2-dihydropyridin-6-yl)-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperazin-2-one?
4-(3-hydroxy-1,2-dihydropyridin-6-yl)-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperazin-2-one has a molecular weight of 382.46 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-1,2-dihydropyridin-6-yl)-1-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperazin-2-one is sourced from PubChem (CID 163691277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).