1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methanone

C23H35N3O2 — CID 172880976

IUPAC1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methanone
SMILESCOc1c(C)cnc(CN2CCC(C(=O)N3CC4CCCCC4C3)CC2)c1C
InChIInChI=1S/C23H35N3O2/c1-16-12-24-21(17(2)22(16)28-3)15-25-10-8-18(9-11-25)23(27)26-13-19-6-4-5-7-20(19)14-26/h12,18-20H,4-11,13-15H2,1-3H3
InChIKeyYHLPELRMTWSACV-UHFFFAOYSA-N
MW385.55 g/mol
LogP3.57
Rot. Bonds4

About 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methanone

1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methanone (PubChem CID 172880976) has the molecular formula C23H35N3O2 and a molecular weight of 385.55 g/mol. Its IUPAC name is 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methanone
PubChem CID172880976
Molecular FormulaC23H35N3O2
Molecular Weight385.55 g/mol
Exact Mass385.27
IUPAC Name1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methanone
SMILESCOc1c(C)cnc(CN2CCC(C(=O)N3CC4CCCCC4C3)CC2)c1C
InChIInChI=1S/C23H35N3O2/c1-16-12-24-21(17(2)22(16)28-3)15-25-10-8-18(9-11-25)23(27)26-13-19-6-4-5-7-20(19)14-26/h12,18-20H,4-11,13-15H2,1-3H3
InChIKeyYHLPELRMTWSACV-UHFFFAOYSA-N
XLogP3.57
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidine-4-carboxylate
CID 62025945
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 63032394
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-ol
CID 62021333
(4,4-difluoropiperidin-1-yl)-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-3-yl]methanone
CID 163356436
1-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]ethanol
CID 103655825
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-methylpiperidin-4-ol
CID 114502552
N-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-3-yl]cyclobutanecarboxamide
CID 171690391
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 119917723
cis-(1R,2S)-N-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]-N,2-dimethylcyclopropane-1-carboxamide
CID 95326720
N-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-3-yl]propanamide
CID 56824166
2-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine
CID 80691461
[(2R)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-2-yl]-morpholin-4-ylmethanone
CID 95619935

Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methanone?
The IUPAC name of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methanone (CID 172880976) is 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methanone.
What is the SMILES notation for 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methanone?
The canonical SMILES for 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methanone is COc1c(C)cnc(CN2CCC(C(=O)N3CC4CCCCC4C3)CC2)c1C.
What is the InChIKey of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methanone?
The InChIKey is YHLPELRMTWSACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O2/c1-16-12-24-21(17(2)22(16)28-3)15-25-10-8-18(9-11-25)23(27)26-13-19-6-4-5-7-20(19)14-26/h12,18-20H,4-11,13-15H2,1-3H3.
What are the key properties of 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methanone?
1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methanone has a molecular weight of 385.55 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 172880976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).