5-[1-[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one

C24H30BrN5O4 — CID 121115692

IUPAC5-[1-[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCOCCn1nc(C2CCCN(C(=O)C3CC(=O)N(c4cccc(Br)c4)C3)C2)n(C2CC2)c1=O
InChIInChI=1S/C24H30BrN5O4/c1-34-11-10-29-24(33)30(19-7-8-19)22(26-29)16-4-3-9-27(14-16)23(32)17-12-21(31)28(15-17)20-6-2-5-18(25)13-20/h2,5-6,13,16-17,19H,3-4,7-12,14-15H2,1H3
InChIKeyLFHKABOACXRTCM-UHFFFAOYSA-N
MW532.44 g/mol
LogP2.55
Rot. Bonds7

About 5-[1-[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one

5-[1-[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one (PubChem CID 121115692) has the molecular formula C24H30BrN5O4 and a molecular weight of 532.44 g/mol. Its IUPAC name is 5-[1-[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
PubChem CID121115692
Molecular FormulaC24H30BrN5O4
Molecular Weight532.44 g/mol
Exact Mass531.15
IUPAC Name5-[1-[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
SMILESCOCCn1nc(C2CCCN(C(=O)C3CC(=O)N(c4cccc(Br)c4)C3)C2)n(C2CC2)c1=O
InChIInChI=1S/C24H30BrN5O4/c1-34-11-10-29-24(33)30(19-7-8-19)22(26-29)16-4-3-9-27(14-16)23(32)17-12-21(31)28(15-17)20-6-2-5-18(25)13-20/h2,5-6,13,16-17,19H,3-4,7-12,14-15H2,1H3
InChIKeyLFHKABOACXRTCM-UHFFFAOYSA-N
XLogP2.55
TPSA89.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.44
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(quinoxaline-6-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 121115896
1-[3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 121115659
3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)piperidine-1-carboxamide
CID 121115919
3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide
CID 121115916
3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]-N-[(3,4-dimethoxyphenyl)methyl]piperidine-1-carboxamide
CID 121115933
1-(3-bromophenyl)-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one
CID 78851698
N-(1-adamantyl)-3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 121115952
N-(4-chlorophenyl)-3-[4-cyclopropyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 121115913
1-(3-bromophenyl)-4-[3-(4-chlorophenyl)azepane-1-carbonyl]pyrrolidin-2-one
CID 121146435
4-cyclopropyl-2-(2-methoxyethyl)-5-(1-pentanoylpiperidin-3-yl)-1,2,4-triazol-3-one
CID 121115702
5-[1-[3-(benzenesulfonyl)propanoyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121115865
4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(2-phenoxybenzoyl)piperidin-3-yl]-1,2,4-triazol-3-one
CID 121115689

Frequently Asked Questions

What is the IUPAC name of 5-[1-[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one (CID 121115692) is 5-[1-[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one is COCCn1nc(C2CCCN(C(=O)C3CC(=O)N(c4cccc(Br)c4)C3)C2)n(C2CC2)c1=O.
What is the InChIKey of 5-[1-[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
The InChIKey is LFHKABOACXRTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN5O4/c1-34-11-10-29-24(33)30(19-7-8-19)22(26-29)16-4-3-9-27(14-16)23(32)17-12-21(31)28(15-17)20-6-2-5-18(25)13-20/h2,5-6,13,16-17,19H,3-4,7-12,14-15H2,1H3.
What are the key properties of 5-[1-[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one?
5-[1-[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one has a molecular weight of 532.44 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 121115692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).