(1S,11S)-9-(2-methoxyethyl)-12-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

C20H23N3O3 — CID 75410358

IUPAC(1S,11S)-9-(2-methoxyethyl)-12-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
SMILESCOCCN1C(=O)[C@@H]2C[C@@H](CN2Cc2ccccn2)Oc2ccccc21
InChIInChI=1S/C20H23N3O3/c1-25-11-10-23-17-7-2-3-8-19(17)26-16-12-18(20(23)24)22(14-16)13-15-6-4-5-9-21-15/h2-9,16,18H,10-14H2,1H3/t16-,18-/m0/s1
InChIKeyWQWYWKNRJMLMAP-WMZOPIPTSA-N
MW353.42 g/mol
LogP2.10
Rot. Bonds5

About (1S,11S)-9-(2-methoxyethyl)-12-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

(1S,11S)-9-(2-methoxyethyl)-12-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (PubChem CID 75410358) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is (1S,11S)-9-(2-methoxyethyl)-12-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.

Molecular Properties

Compound Name(1S,11S)-9-(2-methoxyethyl)-12-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
PubChem CID75410358
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name(1S,11S)-9-(2-methoxyethyl)-12-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
SMILESCOCCN1C(=O)[C@@H]2C[C@@H](CN2Cc2ccccn2)Oc2ccccc21
InChIInChI=1S/C20H23N3O3/c1-25-11-10-23-17-7-2-3-8-19(17)26-16-12-18(20(23)24)22(14-16)13-15-6-4-5-9-21-15/h2-9,16,18H,10-14H2,1H3/t16-,18-/m0/s1
InChIKeyWQWYWKNRJMLMAP-WMZOPIPTSA-N
XLogP2.10
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,11S)-9-(2-methoxyethyl)-12-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-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

1-{5-[4-(2-Isopropoxy-phenyl)-piperazin-1-ylmethyl]-1-methyl-1H-pyrrol-2-ylmethyl}-piperidin-2-one
CID 9910257
1-{5-[4-(2-Isopropoxy-phenyl)-piperazin-1-ylmethyl]-1-methyl-1H-pyrrol-2-ylmethyl}-azepan-2-one
CID 15724476
1-{5-[4-(2-Isopropoxy-phenyl)-piperazin-1-ylmethyl]-1-methyl-1H-pyrrol-2-ylmethyl}-azocan-2-one
CID 15724480
1-{5-[4-(2-sec-Butoxy-phenyl)-piperazin-1-ylmethyl]-1-methyl-1H-pyrrol-2-ylmethyl}-piperidin-2-one
CID 15124076
1-((2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(pyridin-2-yloxy)pyrrolidin-1-yl)ethanone
CID 44598903
1-((2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(pyridin-3-yloxy)pyrrolidin-1-yl)ethanone
CID 44598904
1-[2-[1-Methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]ethyl]piperidin-2-one;hydrochloride
CID 45261955
1-[4-[(1-Methylpyrrol-2-yl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 828791
N-Cyclopropyl-2-(2-isopropyl-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-N-pyridin-2-ylmethyl-acetamide
CID 3225002
1-{5-[4-(2-Butoxy-phenyl)-piperazin-1-ylmethyl]-1-methyl-1H-pyrrol-2-ylmethyl}-azepan-2-one
CID 15724477
1-{5-[4-(2-Methoxy-phenyl)-piperazin-1-ylmethyl]-1-methyl-1H-pyrrol-2-ylmethyl}-azocan-2-one
CID 15724479
1-{5-[4-(2-Isopropoxy-phenyl)-piperazin-1-ylmethyl]-1-methyl-1H-pyrrol-2-ylmethyl}-pyrrolidin-2-one
CID 15724491

Frequently Asked Questions

What is the IUPAC name of (1S,11S)-9-(2-methoxyethyl)-12-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The IUPAC name of (1S,11S)-9-(2-methoxyethyl)-12-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (CID 75410358) is (1S,11S)-9-(2-methoxyethyl)-12-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.
What is the SMILES notation for (1S,11S)-9-(2-methoxyethyl)-12-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The canonical SMILES for (1S,11S)-9-(2-methoxyethyl)-12-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is COCCN1C(=O)[C@@H]2C[C@@H](CN2Cc2ccccn2)Oc2ccccc21.
What is the InChIKey of (1S,11S)-9-(2-methoxyethyl)-12-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The InChIKey is WQWYWKNRJMLMAP-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-25-11-10-23-17-7-2-3-8-19(17)26-16-12-18(20(23)24)22(14-16)13-15-6-4-5-9-21-15/h2-9,16,18H,10-14H2,1H3/t16-,18-/m0/s1.
What are the key properties of (1S,11S)-9-(2-methoxyethyl)-12-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
(1S,11S)-9-(2-methoxyethyl)-12-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one has a molecular weight of 353.42 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S)-9-(2-methoxyethyl)-12-(pyridin-2-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is sourced from PubChem (CID 75410358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).