formic acid;(4-hydroxy-1-methylpiperidin-4-yl)-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone

C20H30N2O5 — CID 171711113

IUPACformic acid;(4-hydroxy-1-methylpiperidin-4-yl)-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
SMILESCOc1ccc(CC2CCN(C(=O)C3(O)CCN(C)CC3)C2)cc1.O=CO
InChIInChI=1S/C19H28N2O3.CH2O2/c1-20-11-8-19(23,9-12-20)18(22)21-10-7-16(14-21)13-15-3-5-17(24-2)6-4-15;2-1-3/h3-6,16,23H,7-14H2,1-2H3;1H,(H,2,3)
InChIKeyNXOCUENSRNHOBT-UHFFFAOYSA-N
MW378.47 g/mol
LogP1.24
Rot. Bonds4

About formic acid;(4-hydroxy-1-methylpiperidin-4-yl)-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone

formic acid;(4-hydroxy-1-methylpiperidin-4-yl)-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 171711113) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is formic acid;(4-hydroxy-1-methylpiperidin-4-yl)-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Nameformic acid;(4-hydroxy-1-methylpiperidin-4-yl)-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
PubChem CID171711113
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Nameformic acid;(4-hydroxy-1-methylpiperidin-4-yl)-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
SMILESCOc1ccc(CC2CCN(C(=O)C3(O)CCN(C)CC3)C2)cc1.O=CO
InChIInChI=1S/C19H28N2O3.CH2O2/c1-20-11-8-19(23,9-12-20)18(22)21-10-7-16(14-21)13-15-3-5-17(24-2)6-4-15;2-1-3/h3-6,16,23H,7-14H2,1-2H3;1H,(H,2,3)
InChIKeyNXOCUENSRNHOBT-UHFFFAOYSA-N
XLogP1.24
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-1-methylpiperidin-4-yl)methanone;formic acid
CID 171709578
(1-hydroxycyclopentyl)-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]methanone
CID 110912966
[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-[1-(methoxymethyl)cyclobutyl]methanone
CID 97119464
(6R)-6-[(4-methoxyphenyl)methyl]-1,4-dimethylazepan-4-ol
CID 10912354
2-(2,6-difluorophenyl)-1-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 166622977
(1-hydroxycyclopentyl)-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]methanone
CID 110908412
[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 166621082
1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]pent-4-en-1-one
CID 46086884
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]ethanone;hydrochloride
CID 119765850
(2-fluoro-6-methylphenyl)-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 166619402
[2-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-2-oxoethyl] acetate
CID 46086832
methyl 5-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]pentanoate
CID 166613684

Frequently Asked Questions

What is the IUPAC name of formic acid;(4-hydroxy-1-methylpiperidin-4-yl)-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of formic acid;(4-hydroxy-1-methylpiperidin-4-yl)-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone (CID 171711113) is formic acid;(4-hydroxy-1-methylpiperidin-4-yl)-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for formic acid;(4-hydroxy-1-methylpiperidin-4-yl)-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for formic acid;(4-hydroxy-1-methylpiperidin-4-yl)-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone is COc1ccc(CC2CCN(C(=O)C3(O)CCN(C)CC3)C2)cc1.O=CO.
What is the InChIKey of formic acid;(4-hydroxy-1-methylpiperidin-4-yl)-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is NXOCUENSRNHOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3.CH2O2/c1-20-11-8-19(23,9-12-20)18(22)21-10-7-16(14-21)13-15-3-5-17(24-2)6-4-15;2-1-3/h3-6,16,23H,7-14H2,1-2H3;1H,(H,2,3).
What are the key properties of formic acid;(4-hydroxy-1-methylpiperidin-4-yl)-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone?
formic acid;(4-hydroxy-1-methylpiperidin-4-yl)-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 378.47 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(4-hydroxy-1-methylpiperidin-4-yl)-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 171711113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).