formic acid;[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1-morpholin-4-ylcyclohexyl)methanone

C23H34N2O5 — CID 171710353

IUPACformic acid;[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1-morpholin-4-ylcyclohexyl)methanone
SMILESO=C(N1CCC(Cc2cccc(O)c2)C1)C1(N2CCOCC2)CCCCC1.O=CO
InChIInChI=1S/C22H32N2O3.CH2O2/c25-20-6-4-5-18(16-20)15-19-7-10-23(17-19)21(26)22(8-2-1-3-9-22)24-11-13-27-14-12-24;2-1-3/h4-6,16,19,25H,1-3,7-15,17H2;1H,(H,2,3)
InChIKeySOJFBUBRLWBMJC-UHFFFAOYSA-N
MW418.53 g/mol
LogP2.52
Rot. Bonds4

About formic acid;[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1-morpholin-4-ylcyclohexyl)methanone

formic acid;[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1-morpholin-4-ylcyclohexyl)methanone (PubChem CID 171710353) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 g/mol. Its IUPAC name is formic acid;[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1-morpholin-4-ylcyclohexyl)methanone.

Molecular Properties

Compound Nameformic acid;[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1-morpholin-4-ylcyclohexyl)methanone
PubChem CID171710353
Molecular FormulaC23H34N2O5
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Nameformic acid;[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1-morpholin-4-ylcyclohexyl)methanone
SMILESO=C(N1CCC(Cc2cccc(O)c2)C1)C1(N2CCOCC2)CCCCC1.O=CO
InChIInChI=1S/C22H32N2O3.CH2O2/c25-20-6-4-5-18(16-20)15-19-7-10-23(17-19)21(26)22(8-2-1-3-9-22)24-11-13-27-14-12-24;2-1-3/h4-6,16,19,25H,1-3,7-15,17H2;1H,(H,2,3)
InChIKeySOJFBUBRLWBMJC-UHFFFAOYSA-N
XLogP2.52
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 52.52
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

1-[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-piperidin-1-ylethanone
CID 166623031
[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 166613031
2-[4-[[1-(1-aminocyclopentanecarbonyl)pyrrolidin-3-yl]methyl]phenyl]-1-morpholin-4-ylethanone;hydrochloride
CID 171712317
(1-aminocyclohexyl)-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]methanone;hydrochloride
CID 119296760
3-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 97134086
(1-aminocyclobutyl)-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride
CID 171709660
N-[4-[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]acetamide
CID 166616269
[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 166615057
(1-aminocyclopentyl)-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]methanone
CID 119296753
2-ethoxy-1-[4-[3-[(3-hydroxyphenyl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 166619515
[1-(3-fluorophenyl)cyclobutyl]-[(3R)-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 97077217
[1-(3-fluorophenyl)cyclobutyl]-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 71929508

Frequently Asked Questions

What is the IUPAC name of formic acid;[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1-morpholin-4-ylcyclohexyl)methanone?
The IUPAC name of formic acid;[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1-morpholin-4-ylcyclohexyl)methanone (CID 171710353) is formic acid;[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1-morpholin-4-ylcyclohexyl)methanone.
What is the SMILES notation for formic acid;[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1-morpholin-4-ylcyclohexyl)methanone?
The canonical SMILES for formic acid;[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1-morpholin-4-ylcyclohexyl)methanone is O=C(N1CCC(Cc2cccc(O)c2)C1)C1(N2CCOCC2)CCCCC1.O=CO.
What is the InChIKey of formic acid;[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1-morpholin-4-ylcyclohexyl)methanone?
The InChIKey is SOJFBUBRLWBMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3.CH2O2/c25-20-6-4-5-18(16-20)15-19-7-10-23(17-19)21(26)22(8-2-1-3-9-22)24-11-13-27-14-12-24;2-1-3/h4-6,16,19,25H,1-3,7-15,17H2;1H,(H,2,3).
What are the key properties of formic acid;[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1-morpholin-4-ylcyclohexyl)methanone?
formic acid;[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1-morpholin-4-ylcyclohexyl)methanone has a molecular weight of 418.53 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1-morpholin-4-ylcyclohexyl)methanone is sourced from PubChem (CID 171710353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).