(3S)-3-[4-(4-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]-1-phenylpyrrolidin-2-one

C20H23N5O3 — CID 99808444

IUPAC(3S)-3-[4-(4-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]-1-phenylpyrrolidin-2-one
SMILESCc1ccnc(N2CCN([C@H]3CCN(c4ccccc4)C3=O)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C20H23N5O3/c1-15-7-9-21-19(18(15)25(27)28)23-13-11-22(12-14-23)17-8-10-24(20(17)26)16-5-3-2-4-6-16/h2-7,9,17H,8,10-14H2,1H3/t17-/m0/s1
InChIKeyDQFHJXDXLHEBGQ-KRWDZBQOSA-N
MW381.44 g/mol
LogP2.23
Rot. Bonds4

About (3S)-3-[4-(4-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]-1-phenylpyrrolidin-2-one

(3S)-3-[4-(4-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]-1-phenylpyrrolidin-2-one (PubChem CID 99808444) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is (3S)-3-[4-(4-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]-1-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[4-(4-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]-1-phenylpyrrolidin-2-one
PubChem CID99808444
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name(3S)-3-[4-(4-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]-1-phenylpyrrolidin-2-one
SMILESCc1ccnc(N2CCN([C@H]3CCN(c4ccccc4)C3=O)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C20H23N5O3/c1-15-7-9-21-19(18(15)25(27)28)23-13-11-22(12-14-23)17-8-10-24(20(17)26)16-5-3-2-4-6-16/h2-7,9,17H,8,10-14H2,1H3/t17-/m0/s1
InChIKeyDQFHJXDXLHEBGQ-KRWDZBQOSA-N
XLogP2.23
TPSA82.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(4-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]-1-phenylpyrrolidin-2-one?
The IUPAC name of (3S)-3-[4-(4-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]-1-phenylpyrrolidin-2-one (CID 99808444) is (3S)-3-[4-(4-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]-1-phenylpyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[4-(4-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]-1-phenylpyrrolidin-2-one?
The canonical SMILES for (3S)-3-[4-(4-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]-1-phenylpyrrolidin-2-one is Cc1ccnc(N2CCN([C@H]3CCN(c4ccccc4)C3=O)CC2)c1[N+](=O)[O-].
What is the InChIKey of (3S)-3-[4-(4-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]-1-phenylpyrrolidin-2-one?
The InChIKey is DQFHJXDXLHEBGQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-15-7-9-21-19(18(15)25(27)28)23-13-11-22(12-14-23)17-8-10-24(20(17)26)16-5-3-2-4-6-16/h2-7,9,17H,8,10-14H2,1H3/t17-/m0/s1.
What are the key properties of (3S)-3-[4-(4-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]-1-phenylpyrrolidin-2-one?
(3S)-3-[4-(4-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]-1-phenylpyrrolidin-2-one has a molecular weight of 381.44 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(4-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]-1-phenylpyrrolidin-2-one is sourced from PubChem (CID 99808444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).