(3S)-3-[4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione

C25H28N6O5 — CID 92823149

IUPAC(3S)-3-[4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H](N3CCC(n4nnc(-c5ccc(OC)c(OC)c5)n4)CC3)C2=O)cc1
InChIInChI=1S/C25H28N6O5/c1-34-19-7-5-17(6-8-19)30-23(32)15-20(25(30)33)29-12-10-18(11-13-29)31-27-24(26-28-31)16-4-9-21(35-2)22(14-16)36-3/h4-9,14,18,20H,10-13,15H2,1-3H3/t20-/m0/s1
InChIKeyCAHMQNPFCVUHMK-FQEVSTJZSA-N
MW492.54 g/mol
LogP2.33
Rot. Bonds7

About (3S)-3-[4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione

(3S)-3-[4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 92823149) has the molecular formula C25H28N6O5 and a molecular weight of 492.54 g/mol. Its IUPAC name is (3S)-3-[4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
PubChem CID92823149
Molecular FormulaC25H28N6O5
Molecular Weight492.54 g/mol
Exact Mass492.21
IUPAC Name(3S)-3-[4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H](N3CCC(n4nnc(-c5ccc(OC)c(OC)c5)n4)CC3)C2=O)cc1
InChIInChI=1S/C25H28N6O5/c1-34-19-7-5-17(6-8-19)30-23(32)15-20(25(30)33)29-12-10-18(11-13-29)31-27-24(26-28-31)16-4-9-21(35-2)22(14-16)36-3/h4-9,14,18,20H,10-13,15H2,1-3H3/t20-/m0/s1
InChIKeyCAHMQNPFCVUHMK-FQEVSTJZSA-N
XLogP2.33
TPSA111.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(3,4-dimethoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2126438
(3S)-1-(4-methoxyphenyl)-3-[4-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1070802
1-(4-methoxyphenyl)-3-morpholin-4-ylpyrrolidine-2,5-dione
CID 2732615
4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]piperidine
CID 4913034
(3S)-1-(4-methoxyphenyl)-3-(4-phenylpiperidin-1-yl)pyrrolidine-2,5-dione
CID 7358060
(3R)-1-(4-methoxyphenyl)-3-[4-(3-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1261246
4-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylic acid
CID 21148227
(3R)-3-[4-(4-fluoroanilino)piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 1258456
1-[(3R)-1-(3-fluoro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide
CID 699072
3-[4-[2-(3,5-difluorophenyl)ethyl]piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 5306088
(3R)-3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 1098219
3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 4526321

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione (CID 92823149) is (3S)-3-[4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione is COc1ccc(N2C(=O)C[C@H](N3CCC(n4nnc(-c5ccc(OC)c(OC)c5)n4)CC3)C2=O)cc1.
What is the InChIKey of (3S)-3-[4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is CAHMQNPFCVUHMK-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28N6O5/c1-34-19-7-5-17(6-8-19)30-23(32)15-20(25(30)33)29-12-10-18(11-13-29)31-27-24(26-28-31)16-4-9-21(35-2)22(14-16)36-3/h4-9,14,18,20H,10-13,15H2,1-3H3/t20-/m0/s1.
What are the key properties of (3S)-3-[4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
(3S)-3-[4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 492.54 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 92823149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).