N-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazin-4-ium-1-carboxamide

C18H27N4O4+ — CID 7244371

IUPACN-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazin-4-ium-1-carboxamide
SMILESCOc1ccc(N2C[C@H](NC(=O)N3CC[NH+](C)CC3)CC2=O)cc1OC
InChIInChI=1S/C18H26N4O4/c1-20-6-8-21(9-7-20)18(24)19-13-10-17(23)22(12-13)14-4-5-15(25-2)16(11-14)26-3/h4-5,11,13H,6-10,12H2,1-3H3,(H,19,24)/p+1/t13-/m1/s1
InChIKeyHBICLQFIOHCRAM-CYBMUJFWSA-O
MW363.44 g/mol
LogP-0.65
Rot. Bonds4

About N-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazin-4-ium-1-carboxamide

N-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazin-4-ium-1-carboxamide (PubChem CID 7244371) has the molecular formula C18H27N4O4+ and a molecular weight of 363.44 g/mol. Its IUPAC name is N-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazin-4-ium-1-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazin-4-ium-1-carboxamide
PubChem CID7244371
Molecular FormulaC18H27N4O4+
Molecular Weight363.44 g/mol
Exact Mass363.20
IUPAC NameN-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazin-4-ium-1-carboxamide
SMILESCOc1ccc(N2C[C@H](NC(=O)N3CC[NH+](C)CC3)CC2=O)cc1OC
InChIInChI=1S/C18H26N4O4/c1-20-6-8-21(9-7-20)18(24)19-13-10-17(23)22(12-13)14-4-5-15(25-2)16(11-14)26-3/h4-5,11,13H,6-10,12H2,1-3H3,(H,19,24)/p+1/t13-/m1/s1
InChIKeyHBICLQFIOHCRAM-CYBMUJFWSA-O
XLogP-0.65
TPSA75.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]piperidine-1-carboxamide
CID 7552386
N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazine-1-carboxamide
CID 7244374
N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]morpholine-4-carboxamide
CID 7244367
1-N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]piperidine-1,4-dicarboxamide
CID 7216120
N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-ethylpiperazine-1-carboxamide
CID 16801455
N-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazin-4-ium-1-carboxamide
CID 7548682
4-(4-acetylphenyl)-N-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 41234851
4-benzyl-N-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 30508803
4-benzyl-N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 30508800
N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 16808956
N-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-(furan-2-carbonyl)piperazine-1-carboxamide
CID 26918816
3-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-di(propan-2-yl)urea
CID 43970629

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazin-4-ium-1-carboxamide?
The IUPAC name of N-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazin-4-ium-1-carboxamide (CID 7244371) is N-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazin-4-ium-1-carboxamide.
What is the SMILES notation for N-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazin-4-ium-1-carboxamide?
The canonical SMILES for N-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazin-4-ium-1-carboxamide is COc1ccc(N2C[C@H](NC(=O)N3CC[NH+](C)CC3)CC2=O)cc1OC.
What is the InChIKey of N-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazin-4-ium-1-carboxamide?
The InChIKey is HBICLQFIOHCRAM-CYBMUJFWSA-O. The full InChI is InChI=1S/C18H26N4O4/c1-20-6-8-21(9-7-20)18(24)19-13-10-17(23)22(12-13)14-4-5-15(25-2)16(11-14)26-3/h4-5,11,13H,6-10,12H2,1-3H3,(H,19,24)/p+1/t13-/m1/s1.
What are the key properties of N-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazin-4-ium-1-carboxamide?
N-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazin-4-ium-1-carboxamide has a molecular weight of 363.44 g/mol, XLogP of -0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazin-4-ium-1-carboxamide is sourced from PubChem (CID 7244371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).