(5R)-2,5-dichloro-4,4-dimethoxy-3-(4-methylpiperazin-4-ium-1-yl)-5-prop-2-enylcyclopent-2-en-1-one

C15H23Cl2N2O3+ — CID 7404058

IUPAC(5R)-2,5-dichloro-4,4-dimethoxy-3-(4-methylpiperazin-4-ium-1-yl)-5-prop-2-enylcyclopent-2-en-1-one
SMILESC=CC[C@@]1(Cl)C(=O)C(Cl)=C(N2CC[NH+](C)CC2)C1(OC)OC
InChIInChI=1S/C15H22Cl2N2O3/c1-5-6-14(17)13(20)11(16)12(15(14,21-3)22-4)19-9-7-18(2)8-10-19/h5H,1,6-10H2,2-4H3/p+1/t14-/m1/s1
InChIKeyMTAQOUFKTSAFTA-CQSZACIVSA-O
MW350.27 g/mol
LogP0.39
Rot. Bonds5

About (5R)-2,5-dichloro-4,4-dimethoxy-3-(4-methylpiperazin-4-ium-1-yl)-5-prop-2-enylcyclopent-2-en-1-one

(5R)-2,5-dichloro-4,4-dimethoxy-3-(4-methylpiperazin-4-ium-1-yl)-5-prop-2-enylcyclopent-2-en-1-one (PubChem CID 7404058) has the molecular formula C15H23Cl2N2O3+ and a molecular weight of 350.27 g/mol. Its IUPAC name is (5R)-2,5-dichloro-4,4-dimethoxy-3-(4-methylpiperazin-4-ium-1-yl)-5-prop-2-enylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(5R)-2,5-dichloro-4,4-dimethoxy-3-(4-methylpiperazin-4-ium-1-yl)-5-prop-2-enylcyclopent-2-en-1-one
PubChem CID7404058
Molecular FormulaC15H23Cl2N2O3+
Molecular Weight350.27 g/mol
Exact Mass349.11
IUPAC Name(5R)-2,5-dichloro-4,4-dimethoxy-3-(4-methylpiperazin-4-ium-1-yl)-5-prop-2-enylcyclopent-2-en-1-one
SMILESC=CC[C@@]1(Cl)C(=O)C(Cl)=C(N2CC[NH+](C)CC2)C1(OC)OC
InChIInChI=1S/C15H22Cl2N2O3/c1-5-6-14(17)13(20)11(16)12(15(14,21-3)22-4)19-9-7-18(2)8-10-19/h5H,1,6-10H2,2-4H3/p+1/t14-/m1/s1
InChIKeyMTAQOUFKTSAFTA-CQSZACIVSA-O
XLogP0.39
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.27
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,3,5-trichloro-4,4-dimethoxy-5-prop-2-enylcyclopent-2-en-1-one
CID 10935019
(5R)-2,5-dichloro-3-imidazol-1-yl-4,4-dimethoxy-5-prop-2-enylcyclopent-2-en-1-one
CID 905542
5-chloro-4,4-dimethoxy-3-morpholin-4-yl-5-prop-2-enylcyclopent-2-en-1-one
CID 10870364
methyl 4-[(2,4-dichloro-5,5-dimethoxy-3-oxo-4-prop-2-enylcyclopenten-1-yl)amino]butanoate
CID 3742392
(2S)-2-[(2,4-dichloro-5,5-dimethoxy-3-oxo-4-prop-2-enylcyclopenten-1-yl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 134811734
2,4,4-trichloro-3-piperidin-1-ylcyclobut-2-en-1-one
CID 95366706
2,3,5-trichloro-5-(2,2-dimethoxyethyl)-4,4-dimethoxycyclopent-2-en-1-one
CID 6421201
2-chloro-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 10058299
(4S,5R)-2,5-dichloro-4-hydroxy-3-iodo-5-prop-2-enylcyclopent-2-en-1-one
CID 15326072
2-chloro-4,4-dimethoxy-3-methyl-5-prop-2-enylcyclopent-2-en-1-one
CID 10911393
(1R,2S,6S,7S)-1,2,4,5,6,7,8,9-octachloro-10,10-dimethoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 98483371
2,3-dichloro-4-hydroxy-4-prop-2-enylcyclopent-2-en-1-one
CID 5324036

Frequently Asked Questions

What is the IUPAC name of (5R)-2,5-dichloro-4,4-dimethoxy-3-(4-methylpiperazin-4-ium-1-yl)-5-prop-2-enylcyclopent-2-en-1-one?
The IUPAC name of (5R)-2,5-dichloro-4,4-dimethoxy-3-(4-methylpiperazin-4-ium-1-yl)-5-prop-2-enylcyclopent-2-en-1-one (CID 7404058) is (5R)-2,5-dichloro-4,4-dimethoxy-3-(4-methylpiperazin-4-ium-1-yl)-5-prop-2-enylcyclopent-2-en-1-one.
What is the SMILES notation for (5R)-2,5-dichloro-4,4-dimethoxy-3-(4-methylpiperazin-4-ium-1-yl)-5-prop-2-enylcyclopent-2-en-1-one?
The canonical SMILES for (5R)-2,5-dichloro-4,4-dimethoxy-3-(4-methylpiperazin-4-ium-1-yl)-5-prop-2-enylcyclopent-2-en-1-one is C=CC[C@@]1(Cl)C(=O)C(Cl)=C(N2CC[NH+](C)CC2)C1(OC)OC.
What is the InChIKey of (5R)-2,5-dichloro-4,4-dimethoxy-3-(4-methylpiperazin-4-ium-1-yl)-5-prop-2-enylcyclopent-2-en-1-one?
The InChIKey is MTAQOUFKTSAFTA-CQSZACIVSA-O. The full InChI is InChI=1S/C15H22Cl2N2O3/c1-5-6-14(17)13(20)11(16)12(15(14,21-3)22-4)19-9-7-18(2)8-10-19/h5H,1,6-10H2,2-4H3/p+1/t14-/m1/s1.
What are the key properties of (5R)-2,5-dichloro-4,4-dimethoxy-3-(4-methylpiperazin-4-ium-1-yl)-5-prop-2-enylcyclopent-2-en-1-one?
(5R)-2,5-dichloro-4,4-dimethoxy-3-(4-methylpiperazin-4-ium-1-yl)-5-prop-2-enylcyclopent-2-en-1-one has a molecular weight of 350.27 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2,5-dichloro-4,4-dimethoxy-3-(4-methylpiperazin-4-ium-1-yl)-5-prop-2-enylcyclopent-2-en-1-one is sourced from PubChem (CID 7404058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).