[4-(2-hydroxyethyl)piperidin-1-yl]-(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methanone

C24H25NO5 — CID 16748944

IUPAC[4-(2-hydroxyethyl)piperidin-1-yl]-(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methanone
SMILESCOc1ccc2c(C(=O)N3CCC(CCO)CC3)cc3cc4c(cc3c2c1)OCO4
InChIInChI=1S/C24H25NO5/c1-28-17-2-3-18-20(12-17)19-13-23-22(29-14-30-23)11-16(19)10-21(18)24(27)25-7-4-15(5-8-25)6-9-26/h2-3,10-13,15,26H,4-9,14H2,1H3
InChIKeyQAGZKIJVASBXMG-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.96
Rot. Bonds4

About [4-(2-hydroxyethyl)piperidin-1-yl]-(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methanone

[4-(2-hydroxyethyl)piperidin-1-yl]-(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methanone (PubChem CID 16748944) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is [4-(2-hydroxyethyl)piperidin-1-yl]-(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methanone.

Molecular Properties

Compound Name[4-(2-hydroxyethyl)piperidin-1-yl]-(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methanone
PubChem CID16748944
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Name[4-(2-hydroxyethyl)piperidin-1-yl]-(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methanone
SMILESCOc1ccc2c(C(=O)N3CCC(CCO)CC3)cc3cc4c(cc3c2c1)OCO4
InChIInChI=1S/C24H25NO5/c1-28-17-2-3-18-20(12-17)19-13-23-22(29-14-30-23)11-16(19)10-21(18)24(27)25-7-4-15(5-8-25)6-9-26/h2-3,10-13,15,26H,4-9,14H2,1H3
InChIKeyQAGZKIJVASBXMG-UHFFFAOYSA-N
XLogP3.96
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(2-methoxynaphtho[2,1-f][1,3]benzodioxole-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 87762915
N-(11-hydroxyundecyl)-2-methoxynaphtho[2,1-f][1,3]benzodioxole-5-carboxamide
CID 16748842
methyl (2S)-1-[(2-methoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]pyrrolidine-2-carboxylate
CID 86625136
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-hydroxy-5-methoxyphenyl)methanone
CID 115869602
(6-amino-1,3-benzodioxol-5-yl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 103543500
(2,5-dimethoxyphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62355921
[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 46086708
[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-(7-methoxy-2-methylquinolin-4-yl)methanone
CID 126438254
(2-amino-5-methoxyphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 61114234
2-[1-(2-cyclopropyl-6-methoxyquinoline-4-carbonyl)piperidin-4-yl]acetic acid
CID 120515547
1-(4-chlorophenyl)-4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazine
CID 16749249
[2-(iodomethyl)pyrrolidin-1-yl]-(2,3,6-trimethoxyphenanthren-9-yl)methanone
CID 132597060

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxyethyl)piperidin-1-yl]-(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methanone?
The IUPAC name of [4-(2-hydroxyethyl)piperidin-1-yl]-(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methanone (CID 16748944) is [4-(2-hydroxyethyl)piperidin-1-yl]-(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methanone.
What is the SMILES notation for [4-(2-hydroxyethyl)piperidin-1-yl]-(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methanone?
The canonical SMILES for [4-(2-hydroxyethyl)piperidin-1-yl]-(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methanone is COc1ccc2c(C(=O)N3CCC(CCO)CC3)cc3cc4c(cc3c2c1)OCO4.
What is the InChIKey of [4-(2-hydroxyethyl)piperidin-1-yl]-(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methanone?
The InChIKey is QAGZKIJVASBXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5/c1-28-17-2-3-18-20(12-17)19-13-23-22(29-14-30-23)11-16(19)10-21(18)24(27)25-7-4-15(5-8-25)6-9-26/h2-3,10-13,15,26H,4-9,14H2,1H3.
What are the key properties of [4-(2-hydroxyethyl)piperidin-1-yl]-(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methanone?
[4-(2-hydroxyethyl)piperidin-1-yl]-(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methanone has a molecular weight of 407.47 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxyethyl)piperidin-1-yl]-(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methanone is sourced from PubChem (CID 16748944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).