formic acid;[4-(3-methoxy-4-pyridinyl)phenyl]-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methanone

C23H29N3O4 — CID 171317439

IUPACformic acid;[4-(3-methoxy-4-pyridinyl)phenyl]-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methanone
SMILESCOc1cnccc1-c1ccc(C(=O)N2CC(N3CCCCC3C)C2)cc1.O=CO
InChIInChI=1S/C22H27N3O2.CH2O2/c1-16-5-3-4-12-25(16)19-14-24(15-19)22(26)18-8-6-17(7-9-18)20-10-11-23-13-21(20)27-2;2-1-3/h6-11,13,16,19H,3-5,12,14-15H2,1-2H3;1H,(H,2,3)
InChIKeyIGEORAJZPIYJGB-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.16
Rot. Bonds4

About formic acid;[4-(3-methoxy-4-pyridinyl)phenyl]-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methanone

formic acid;[4-(3-methoxy-4-pyridinyl)phenyl]-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methanone (PubChem CID 171317439) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is formic acid;[4-(3-methoxy-4-pyridinyl)phenyl]-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methanone.

Molecular Properties

Compound Nameformic acid;[4-(3-methoxy-4-pyridinyl)phenyl]-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methanone
PubChem CID171317439
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Nameformic acid;[4-(3-methoxy-4-pyridinyl)phenyl]-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methanone
SMILESCOc1cnccc1-c1ccc(C(=O)N2CC(N3CCCCC3C)C2)cc1.O=CO
InChIInChI=1S/C22H27N3O2.CH2O2/c1-16-5-3-4-12-25(16)19-14-24(15-19)22(26)18-8-6-17(7-9-18)20-10-11-23-13-21(20)27-2;2-1-3/h6-11,13,16,19H,3-5,12,14-15H2,1-2H3;1H,(H,2,3)
InChIKeyIGEORAJZPIYJGB-UHFFFAOYSA-N
XLogP3.16
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-methoxy-4-pyridinyl)phenyl]-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methanone
CID 164699560
[4-(3-methoxy-4-pyridinyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 162632308
[4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]phenyl]-[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]methanone
CID 126435260
6-[4-[3-[(2R)-2-methylpiperidin-1-yl]azetidine-1-carbonyl]phenyl]pyridine-2-carbonitrile
CID 126452632
[4-(3-methoxy-4-pyridinyl)phenyl]-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone
CID 162633123
N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-4-(3-methoxy-4-pyridinyl)benzamide
CID 163314602
[3-(4-hydroxyphenyl)phenyl]-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methanone
CID 74246562
1-[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-2-pyridin-3-ylethanone
CID 96582023
2-(4-methylphenyl)-5-[3-[(2S)-2-methylpiperidin-1-yl]azetidine-1-carbonyl]-1H-pyrimidin-6-one
CID 97141903
N-isoquinolin-5-yl-3-[(2S)-2-methylpiperidin-1-yl]azetidine-1-carboxamide
CID 97435446
(1-ethylindol-5-yl)-[3-[(2R)-2-methylpiperidin-1-yl]azetidin-1-yl]methanone
CID 125155690
2-[(2S)-1-[4-(3-methyl-4-pyridinyl)benzoyl]piperidin-2-yl]acetamide
CID 126442431

Frequently Asked Questions

What is the IUPAC name of formic acid;[4-(3-methoxy-4-pyridinyl)phenyl]-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methanone?
The IUPAC name of formic acid;[4-(3-methoxy-4-pyridinyl)phenyl]-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methanone (CID 171317439) is formic acid;[4-(3-methoxy-4-pyridinyl)phenyl]-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methanone.
What is the SMILES notation for formic acid;[4-(3-methoxy-4-pyridinyl)phenyl]-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methanone?
The canonical SMILES for formic acid;[4-(3-methoxy-4-pyridinyl)phenyl]-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methanone is COc1cnccc1-c1ccc(C(=O)N2CC(N3CCCCC3C)C2)cc1.O=CO.
What is the InChIKey of formic acid;[4-(3-methoxy-4-pyridinyl)phenyl]-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methanone?
The InChIKey is IGEORAJZPIYJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2.CH2O2/c1-16-5-3-4-12-25(16)19-14-24(15-19)22(26)18-8-6-17(7-9-18)20-10-11-23-13-21(20)27-2;2-1-3/h6-11,13,16,19H,3-5,12,14-15H2,1-2H3;1H,(H,2,3).
What are the key properties of formic acid;[4-(3-methoxy-4-pyridinyl)phenyl]-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methanone?
formic acid;[4-(3-methoxy-4-pyridinyl)phenyl]-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methanone has a molecular weight of 411.50 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;[4-(3-methoxy-4-pyridinyl)phenyl]-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methanone is sourced from PubChem (CID 171317439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).