4-[(4-benzylpiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one

C23H26NO3+ — CID 1398579

IUPAC4-[(4-benzylpiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(C[NH+]3CCC(Cc4ccccc4)CC3)cc(=O)oc2c1
InChIInChI=1S/C23H25NO3/c1-26-20-7-8-21-19(14-23(25)27-22(21)15-20)16-24-11-9-18(10-12-24)13-17-5-3-2-4-6-17/h2-8,14-15,18H,9-13,16H2,1H3/p+1
InChIKeyHHMVMCYVZLGGPX-UHFFFAOYSA-O
MW364.47 g/mol
LogP2.84
Rot. Bonds5

About 4-[(4-benzylpiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one

4-[(4-benzylpiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one (PubChem CID 1398579) has the molecular formula C23H26NO3+ and a molecular weight of 364.47 g/mol. Its IUPAC name is 4-[(4-benzylpiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[(4-benzylpiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one
PubChem CID1398579
Molecular FormulaC23H26NO3+
Molecular Weight364.47 g/mol
Exact Mass364.19
IUPAC Name4-[(4-benzylpiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(C[NH+]3CCC(Cc4ccccc4)CC3)cc(=O)oc2c1
InChIInChI=1S/C23H25NO3/c1-26-20-7-8-21-19(14-23(25)27-22(21)15-20)16-24-11-9-18(10-12-24)13-17-5-3-2-4-6-17/h2-8,14-15,18H,9-13,16H2,1H3/p+1
InChIKeyHHMVMCYVZLGGPX-UHFFFAOYSA-O
XLogP2.84
TPSA43.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one
CID 9339880
7-methoxy-4-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
CID 8903233
4-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
CID 8904752
7-methoxy-4-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]chromen-2-one
CID 2495784
7-methoxy-4-[[methyl(2-phenylethyl)amino]methyl]chromen-2-one
CID 11151459
4-(bromomethyl)-7-methoxychromen-2-one;cyclohepta-2,4,6-trien-1-one
CID 139845956
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
7-methoxy-4-[(3-phenylpropylamino)methyl]chromen-2-one
CID 9265675
7-methoxy-4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]chromen-2-one
CID 9288237
7-methoxy-4-[[(3-methoxyphenyl)methyl-methylamino]methyl]chromen-2-one
CID 2690617
4-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
CID 9032414
4-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
CID 9135553

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzylpiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one?
The IUPAC name of 4-[(4-benzylpiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one (CID 1398579) is 4-[(4-benzylpiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one.
What is the SMILES notation for 4-[(4-benzylpiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one?
The canonical SMILES for 4-[(4-benzylpiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one is COc1ccc2c(C[NH+]3CCC(Cc4ccccc4)CC3)cc(=O)oc2c1.
What is the InChIKey of 4-[(4-benzylpiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one?
The InChIKey is HHMVMCYVZLGGPX-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25NO3/c1-26-20-7-8-21-19(14-23(25)27-22(21)15-20)16-24-11-9-18(10-12-24)13-17-5-3-2-4-6-17/h2-8,14-15,18H,9-13,16H2,1H3/p+1.
What are the key properties of 4-[(4-benzylpiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one?
4-[(4-benzylpiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one has a molecular weight of 364.47 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzylpiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one is sourced from PubChem (CID 1398579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).