2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone

C22H25N3O3 — CID 138034046

IUPAC2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone
SMILESCOc1ccc([C@@H]2C[C@H]2CC(=O)N2CCN(C(=O)c3ccccn3)CC2)cc1
InChIInChI=1S/C22H25N3O3/c1-28-18-7-5-16(6-8-18)19-14-17(19)15-21(26)24-10-12-25(13-11-24)22(27)20-4-2-3-9-23-20/h2-9,17,19H,10-15H2,1H3/t17-,19-/m0/s1
InChIKeySIZJSGBOIAMUKM-HKUYNNGSSA-N
MW379.46 g/mol
LogP2.57
Rot. Bonds5

About 2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone

2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 138034046) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID138034046
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone
SMILESCOc1ccc([C@@H]2C[C@H]2CC(=O)N2CCN(C(=O)c3ccccn3)CC2)cc1
InChIInChI=1S/C22H25N3O3/c1-28-18-7-5-16(6-8-18)19-14-17(19)15-21(26)24-10-12-25(13-11-24)22(27)20-4-2-3-9-23-20/h2-9,17,19H,10-15H2,1H3/t17-,19-/m0/s1
InChIKeySIZJSGBOIAMUKM-HKUYNNGSSA-N
XLogP2.57
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,2S)-2-(4-methoxyphenyl)cyclopropyl]-pyridin-2-ylmethanone
CID 40542856
2-(2-methoxyphenyl)-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone
CID 38785944
[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 97422477
(2,4-dimethoxyphenyl)-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816009
(4-propoxyphenyl)-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
CID 38786072
2-phenyl-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110808251
ethyl [4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533354
(3-ethyl-4-methoxyphenyl)-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
CID 110814057
[(3R)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-2-ylmethanone
CID 110211715
2-(3-methylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110809812
[(3S)-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-2-ylmethanone
CID 110211700
2-[1-(pyridine-2-carbonyl)piperidin-4-yl]acetic acid
CID 79614951

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone (CID 138034046) is 2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone is COc1ccc([C@@H]2C[C@H]2CC(=O)N2CCN(C(=O)c3ccccn3)CC2)cc1.
What is the InChIKey of 2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is SIZJSGBOIAMUKM-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-28-18-7-5-16(6-8-18)19-14-17(19)15-21(26)24-10-12-25(13-11-24)22(27)20-4-2-3-9-23-20/h2-9,17,19H,10-15H2,1H3/t17-,19-/m0/s1.
What are the key properties of 2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone?
2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 379.46 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]-1-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 138034046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).