(1S,8R)-9-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C23H33N3O3 — CID 155504905

IUPAC(1S,8R)-9-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C1C[C@H]2N(Cc3cccc(OCCCN4CCCCC4)c3)CC[C@]23OCCN13
InChIInChI=1S/C23H33N3O3/c27-22-17-21-23(26(22)13-15-29-23)8-12-25(21)18-19-6-4-7-20(16-19)28-14-5-11-24-9-2-1-3-10-24/h4,6-7,16,21H,1-3,5,8-15,17-18H2/t21-,23+/m1/s1
InChIKeyPEKRFSKQRNKVKD-GGAORHGYSA-N
MW399.54 g/mol
LogP2.47
Rot. Bonds7

About (1S,8R)-9-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,8R)-9-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 155504905) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is (1S,8R)-9-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,8R)-9-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID155504905
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name(1S,8R)-9-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C1C[C@H]2N(Cc3cccc(OCCCN4CCCCC4)c3)CC[C@]23OCCN13
InChIInChI=1S/C23H33N3O3/c27-22-17-21-23(26(22)13-15-29-23)8-12-25(21)18-19-6-4-7-20(16-19)28-14-5-11-24-9-2-1-3-10-24/h4,6-7,16,21H,1-3,5,8-15,17-18H2/t21-,23+/m1/s1
InChIKeyPEKRFSKQRNKVKD-GGAORHGYSA-N
XLogP2.47
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,8R)-9-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-4-yl]methyl]benzoate
CID 155499717
(1S,5R)-4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 155500940
(1S,8R)-9-[[2-(4-imidazol-1-ylbutoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155508518
N-methyl-1-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 91840346
(3S,8aS)-3-methyl-2-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 139598624
2-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine
CID 54961021
formic acid;(1S,8R)-9-[[2-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155938192
(4R,5S)-7-[[3-(4-piperidin-1-ylbutoxy)phenyl]methyl]-7-azaspiro[4.5]decan-4-ol
CID 165424125
4-[3-[3-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]phenoxy]propyl]morpholine
CID 99928489
3-[3-(azepan-1-ylmethyl)phenoxy]propan-1-amine
CID 14625124
1-[4-(3-ethylphenoxy)butyl]piperidine;oxalic acid
CID 2922693
N-ethyl-N-[3-[3-(3-piperidin-1-ylpropoxy)phenyl]propyl]acetamide
CID 142864877

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-9-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,8R)-9-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 155504905) is (1S,8R)-9-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,8R)-9-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,8R)-9-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is O=C1C[C@H]2N(Cc3cccc(OCCCN4CCCCC4)c3)CC[C@]23OCCN13.
What is the InChIKey of (1S,8R)-9-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is PEKRFSKQRNKVKD-GGAORHGYSA-N. The full InChI is InChI=1S/C23H33N3O3/c27-22-17-21-23(26(22)13-15-29-23)8-12-25(21)18-19-6-4-7-20(16-19)28-14-5-11-24-9-2-1-3-10-24/h4,6-7,16,21H,1-3,5,8-15,17-18H2/t21-,23+/m1/s1.
What are the key properties of (1S,8R)-9-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,8R)-9-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 399.54 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-9-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 155504905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).