(3S)-3-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]amino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione

C23H27N5O5 — CID 51580182

IUPAC(3S)-3-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]amino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
SMILESCCCOc1ccc(N2C(=O)C[C@H](NC3CCN(c4ccc([N+](=O)[O-])cn4)CC3)C2=O)cc1
InChIInChI=1S/C23H27N5O5/c1-2-13-33-19-6-3-17(4-7-19)27-22(29)14-20(23(27)30)25-16-9-11-26(12-10-16)21-8-5-18(15-24-21)28(31)32/h3-8,15-16,20,25H,2,9-14H2,1H3/t20-/m0/s1
InChIKeyLLMCYTFTQPANLJ-FQEVSTJZSA-N
MW453.50 g/mol
LogP2.67
Rot. Bonds8

About (3S)-3-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]amino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione

(3S)-3-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]amino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 51580182) has the molecular formula C23H27N5O5 and a molecular weight of 453.50 g/mol. Its IUPAC name is (3S)-3-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]amino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]amino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
PubChem CID51580182
Molecular FormulaC23H27N5O5
Molecular Weight453.50 g/mol
Exact Mass453.20
IUPAC Name(3S)-3-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]amino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
SMILESCCCOc1ccc(N2C(=O)C[C@H](NC3CCN(c4ccc([N+](=O)[O-])cn4)CC3)C2=O)cc1
InChIInChI=1S/C23H27N5O5/c1-2-13-33-19-6-3-17(4-7-19)27-22(29)14-20(23(27)30)25-16-9-11-26(12-10-16)21-8-5-18(15-24-21)28(31)32/h3-8,15-16,20,25H,2,9-14H2,1H3/t20-/m0/s1
InChIKeyLLMCYTFTQPANLJ-FQEVSTJZSA-N
XLogP2.67
TPSA117.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(cyclopropylamino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 92693012
(3S)-1-(4-ethoxyphenyl)-3-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrrolidine-2,5-dione
CID 7279568
(3S)-1-(4-ethoxyphenyl)-3-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrrolidine-2,5-dione
CID 7340732
3-[3-[[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]amino]propylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 4302030
[1-(5-nitro-2-pyridinyl)piperidin-4-yl] propanoate
CID 91212834
(3R)-3-[4-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7986469
(3R)-3-(cyclopropylamino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 822055
1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2833561
(3R)-3-(4-methylanilino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7025063
(3S)-3-(4-methylsulfanylanilino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 51659053
(3R)-3-(4-ethylanilino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7928162
3-(3-hydroxypropylamino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 3720152

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]amino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]amino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione (CID 51580182) is (3S)-3-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]amino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]amino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]amino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione is CCCOc1ccc(N2C(=O)C[C@H](NC3CCN(c4ccc([N+](=O)[O-])cn4)CC3)C2=O)cc1.
What is the InChIKey of (3S)-3-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]amino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is LLMCYTFTQPANLJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27N5O5/c1-2-13-33-19-6-3-17(4-7-19)27-22(29)14-20(23(27)30)25-16-9-11-26(12-10-16)21-8-5-18(15-24-21)28(31)32/h3-8,15-16,20,25H,2,9-14H2,1H3/t20-/m0/s1.
What are the key properties of (3S)-3-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]amino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione?
(3S)-3-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]amino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 453.50 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]amino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 51580182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).