(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium

C22H27ClN2O3+2 — CID 9255903

IUPAC(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium
SMILESCc1cc2oc(=O)cc(C[NH2+]C[C@H](c3ccco3)[NH+]3CCCCC3)c2cc1Cl
InChIInChI=1S/C22H25ClN2O3/c1-15-10-21-17(12-18(15)23)16(11-22(26)28-21)13-24-14-19(20-6-5-9-27-20)25-7-3-2-4-8-25/h5-6,9-12,19,24H,2-4,7-8,13-14H2,1H3/p+2/t19-/m1/s1
InChIKeyVFDBXMGPHMKSOQ-LJQANCHMSA-P
MW402.92 g/mol
LogP2.22
Rot. Bonds6

About (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium (PubChem CID 9255903) has the molecular formula C22H27ClN2O3+2 and a molecular weight of 402.92 g/mol. Its IUPAC name is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium.

Molecular Properties

Compound Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium
PubChem CID9255903
Molecular FormulaC22H27ClN2O3+2
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium
SMILESCc1cc2oc(=O)cc(C[NH2+]C[C@H](c3ccco3)[NH+]3CCCCC3)c2cc1Cl
InChIInChI=1S/C22H25ClN2O3/c1-15-10-21-17(12-18(15)23)16(11-22(26)28-21)13-24-14-19(20-6-5-9-27-20)25-7-3-2-4-8-25/h5-6,9-12,19,24H,2-4,7-8,13-14H2,1H3/p+2/t19-/m1/s1
InChIKeyVFDBXMGPHMKSOQ-LJQANCHMSA-P
XLogP2.22
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]azanium
CID 9263151
[(1R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium
CID 9256697
6-chloro-4-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-7-methylchromen-2-one
CID 55839358
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]azanium
CID 9255982
benzhydryl-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]azanium
CID 7516039
6-chloro-4-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one
CID 2690286
(7-ethyl-2-oxochromen-4-yl)methyl-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]azanium
CID 9256874
2-(furan-2-yl)ethyl-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]azanium
CID 9264240
6-chloro-7-methyl-4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]chromen-2-one
CID 9434013
4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one
CID 8920388
[(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(furan-2-yl)ethyl]-dimethylazanium
CID 9255953
[(2S)-3-[(2-chlorophenyl)methoxy]-2-hydroxypropyl]-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]azanium
CID 2502555

Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium?
The IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium (CID 9255903) is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium.
What is the SMILES notation for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium?
The canonical SMILES for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium is Cc1cc2oc(=O)cc(C[NH2+]C[C@H](c3ccco3)[NH+]3CCCCC3)c2cc1Cl.
What is the InChIKey of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium?
The InChIKey is VFDBXMGPHMKSOQ-LJQANCHMSA-P. The full InChI is InChI=1S/C22H25ClN2O3/c1-15-10-21-17(12-18(15)23)16(11-22(26)28-21)13-24-14-19(20-6-5-9-27-20)25-7-3-2-4-8-25/h5-6,9-12,19,24H,2-4,7-8,13-14H2,1H3/p+2/t19-/m1/s1.
What are the key properties of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium?
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium has a molecular weight of 402.92 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium is sourced from PubChem (CID 9255903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).