(7aS)-2-[1-(4-methylbenzoyl)piperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C19H23N3O3 — CID 122138661

IUPAC(7aS)-2-[1-(4-methylbenzoyl)piperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCc1ccc(C(=O)N2CCC(N3C(=O)[C@@H]4CCCN4C3=O)CC2)cc1
InChIInChI=1S/C19H23N3O3/c1-13-4-6-14(7-5-13)17(23)20-11-8-15(9-12-20)22-18(24)16-3-2-10-21(16)19(22)25/h4-7,15-16H,2-3,8-12H2,1H3/t16-/m0/s1
InChIKeyUXJGWEXPSSLODT-INIZCTEOSA-N
MW341.41 g/mol
LogP2.03
Rot. Bonds2

About (7aS)-2-[1-(4-methylbenzoyl)piperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

(7aS)-2-[1-(4-methylbenzoyl)piperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 122138661) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is (7aS)-2-[1-(4-methylbenzoyl)piperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(7aS)-2-[1-(4-methylbenzoyl)piperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID122138661
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name(7aS)-2-[1-(4-methylbenzoyl)piperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCc1ccc(C(=O)N2CCC(N3C(=O)[C@@H]4CCCN4C3=O)CC2)cc1
InChIInChI=1S/C19H23N3O3/c1-13-4-6-14(7-5-13)17(23)20-11-8-15(9-12-20)22-18(24)16-3-2-10-21(16)19(22)25/h4-7,15-16H,2-3,8-12H2,1H3/t16-/m0/s1
InChIKeyUXJGWEXPSSLODT-INIZCTEOSA-N
XLogP2.03
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7aS)-2-cyclopropyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 130622288
3-[1-(4-methylbenzoyl)piperidin-4-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 127761312
3-[1-(4-methylbenzoyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 110710655
(4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 723102
[1-(4-methylbenzoyl)piperidin-4-yl]-(4-methylphenyl)methanone
CID 2741000
ethane;(4-methylphenyl)-piperidin-1-ylmethanone
CID 142182120
4-[1-[1-(4-methylbenzoyl)piperidine-4-carbonyl]piperidin-4-yl]morpholin-3-one
CID 134797290
(4-methylphenyl)-pyrrolidin-1-ylmethanone;propane
CID 143994279
[1-(4-methylbenzoyl)piperidin-4-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 94861219
cyclohexyl-[4-(4-methylbenzoyl)piperazin-1-yl]methanone
CID 110346969
(7aS)-2-[1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 129471490
[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 70679311

Frequently Asked Questions

What is the IUPAC name of (7aS)-2-[1-(4-methylbenzoyl)piperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (7aS)-2-[1-(4-methylbenzoyl)piperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 122138661) is (7aS)-2-[1-(4-methylbenzoyl)piperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (7aS)-2-[1-(4-methylbenzoyl)piperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (7aS)-2-[1-(4-methylbenzoyl)piperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is Cc1ccc(C(=O)N2CCC(N3C(=O)[C@@H]4CCCN4C3=O)CC2)cc1.
What is the InChIKey of (7aS)-2-[1-(4-methylbenzoyl)piperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is UXJGWEXPSSLODT-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-13-4-6-14(7-5-13)17(23)20-11-8-15(9-12-20)22-18(24)16-3-2-10-21(16)19(22)25/h4-7,15-16H,2-3,8-12H2,1H3/t16-/m0/s1.
What are the key properties of (7aS)-2-[1-(4-methylbenzoyl)piperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
(7aS)-2-[1-(4-methylbenzoyl)piperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 341.41 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-2-[1-(4-methylbenzoyl)piperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 122138661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).