[3-[1-[(2S)-1-(5-methyl-2-pyridinyl)propan-2-yl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone

C25H33N3O2 — CID 42197832

IUPAC[3-[1-[(2S)-1-(5-methyl-2-pyridinyl)propan-2-yl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(C[C@H](C)N2CCC(Oc3cccc(C(=O)N4CCCC4)c3)CC2)nc1
InChIInChI=1S/C25H33N3O2/c1-19-8-9-22(26-18-19)16-20(2)27-14-10-23(11-15-27)30-24-7-5-6-21(17-24)25(29)28-12-3-4-13-28/h5-9,17-18,20,23H,3-4,10-16H2,1-2H3/t20-/m0/s1
InChIKeyWIWNODXGXWYMTG-FQEVSTJZSA-N
MW407.56 g/mol
LogP4.10
Rot. Bonds6

About [3-[1-[(2S)-1-(5-methyl-2-pyridinyl)propan-2-yl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone

[3-[1-[(2S)-1-(5-methyl-2-pyridinyl)propan-2-yl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone (PubChem CID 42197832) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is [3-[1-[(2S)-1-(5-methyl-2-pyridinyl)propan-2-yl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[1-[(2S)-1-(5-methyl-2-pyridinyl)propan-2-yl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
PubChem CID42197832
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name[3-[1-[(2S)-1-(5-methyl-2-pyridinyl)propan-2-yl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(C[C@H](C)N2CCC(Oc3cccc(C(=O)N4CCCC4)c3)CC2)nc1
InChIInChI=1S/C25H33N3O2/c1-19-8-9-22(26-18-19)16-20(2)27-14-10-23(11-15-27)30-24-7-5-6-21(17-24)25(29)28-12-3-4-13-28/h5-9,17-18,20,23H,3-4,10-16H2,1-2H3/t20-/m0/s1
InChIKeyWIWNODXGXWYMTG-FQEVSTJZSA-N
XLogP4.10
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[1-[(2S)-1-phenoxypropan-2-yl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 25307703
N-[2-(dimethylamino)ethyl]-N-methyl-3-[1-(1-pyridin-2-ylpropan-2-yl)piperidin-4-yl]oxybenzamide
CID 45224659
piperidin-1-yl-[2-[1-[(2S)-1-pyridin-2-ylpropan-2-yl]piperidin-4-yl]oxyphenyl]methanone
CID 26395074
[4-(3-methylphenoxy)piperidin-1-yl]-pyridin-3-ylmethanone
CID 95811353
[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 24792029
azepan-1-yl-[1-[3-(2-methylpropoxy)benzoyl]piperidin-4-yl]methanone
CID 134029931
piperidin-1-yl-(3-propan-2-yloxyphenyl)methanone
CID 6458312
[4-(4-methoxyphenoxy)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 110396820
cyclobutyl-[4-[3-[(6-methylimidazo[1,2-a]pyridin-2-yl)methoxy]benzoyl]piperazin-1-yl]methanone
CID 56512391
(4-propan-2-ylpiperazin-1-yl)-[6-(1-propan-2-ylpiperidin-4-yl)oxynaphthalen-2-yl]methanone
CID 69070920
[4-(4-methylphenoxy)piperidin-1-yl]-phenylmethanone
CID 110397046
[4-(3,4-dimethylphenoxy)piperidin-1-yl]-[3-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]methanone
CID 55859064

Frequently Asked Questions

What is the IUPAC name of [3-[1-[(2S)-1-(5-methyl-2-pyridinyl)propan-2-yl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-[1-[(2S)-1-(5-methyl-2-pyridinyl)propan-2-yl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone (CID 42197832) is [3-[1-[(2S)-1-(5-methyl-2-pyridinyl)propan-2-yl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-[1-[(2S)-1-(5-methyl-2-pyridinyl)propan-2-yl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-[1-[(2S)-1-(5-methyl-2-pyridinyl)propan-2-yl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone is Cc1ccc(C[C@H](C)N2CCC(Oc3cccc(C(=O)N4CCCC4)c3)CC2)nc1.
What is the InChIKey of [3-[1-[(2S)-1-(5-methyl-2-pyridinyl)propan-2-yl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is WIWNODXGXWYMTG-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-19-8-9-22(26-18-19)16-20(2)27-14-10-23(11-15-27)30-24-7-5-6-21(17-24)25(29)28-12-3-4-13-28/h5-9,17-18,20,23H,3-4,10-16H2,1-2H3/t20-/m0/s1.
What are the key properties of [3-[1-[(2S)-1-(5-methyl-2-pyridinyl)propan-2-yl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
[3-[1-[(2S)-1-(5-methyl-2-pyridinyl)propan-2-yl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 407.56 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[(2S)-1-(5-methyl-2-pyridinyl)propan-2-yl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 42197832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).