(1R,11R)-10-(2-methoxyethyl)-14-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide

C21H27N3O4S — CID 124790396

IUPAC(1R,11R)-10-(2-methoxyethyl)-14-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
SMILESCOCCN1[C@@H]2CCN(Cc3ccccn3)CC[C@H]2Oc2ccccc2S1(=O)=O
InChIInChI=1S/C21H27N3O4S/c1-27-15-14-24-18-9-12-23(16-17-6-4-5-11-22-17)13-10-19(18)28-20-7-2-3-8-21(20)29(24,25)26/h2-8,11,18-19H,9-10,12-16H2,1H3/t18-,19-/m1/s1
InChIKeyIRRRLZDXGRCKGL-RTBURBONSA-N
MW417.53 g/mol
LogP2.14
Rot. Bonds5

About (1R,11R)-10-(2-methoxyethyl)-14-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide

(1R,11R)-10-(2-methoxyethyl)-14-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide (PubChem CID 124790396) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is (1R,11R)-10-(2-methoxyethyl)-14-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide.

Molecular Properties

Compound Name(1R,11R)-10-(2-methoxyethyl)-14-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
PubChem CID124790396
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name(1R,11R)-10-(2-methoxyethyl)-14-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
SMILESCOCCN1[C@@H]2CCN(Cc3ccccn3)CC[C@H]2Oc2ccccc2S1(=O)=O
InChIInChI=1S/C21H27N3O4S/c1-27-15-14-24-18-9-12-23(16-17-6-4-5-11-22-17)13-10-19(18)28-20-7-2-3-8-21(20)29(24,25)26/h2-8,11,18-19H,9-10,12-16H2,1H3/t18-,19-/m1/s1
InChIKeyIRRRLZDXGRCKGL-RTBURBONSA-N
XLogP2.14
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,11R)-10-(2-methoxyethyl)-14-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide 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

(1R,11R)-10-(3-methylbutyl)-14-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124825842
(1R,11R)-10,14-bis(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124796362
1-[(1S,11S)-10-(2-methoxyethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-pyridin-2-ylethanone
CID 97441338
(1R,11R)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-10-(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124796289
2-[(1R,11R)-14-(2-methoxyethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-10-yl]-N,N-dimethylacetamide
CID 124802121
(1R,11R)-10-ethyl-14-[(2-fluorophenyl)methyl]-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124831103
(1S,11S)-10-(cyclopropylmethyl)-14-[(4-methoxyphenyl)methyl]-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 97441427
(1R,11R)-14-[(4-methylphenyl)methyl]-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124811752
(1S,11S)-14-[(2-methylphenyl)methyl]-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 97441288
methyl 2-[(1R,11R)-10-(3-methylbutyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]acetate
CID 124825977
(1R,11R)-14-[(2-fluorophenyl)methyl]-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124823882
(1R,11R)-14-[(4-chlorophenyl)methyl]-10-methyl-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124812154

Frequently Asked Questions

What is the IUPAC name of (1R,11R)-10-(2-methoxyethyl)-14-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide?
The IUPAC name of (1R,11R)-10-(2-methoxyethyl)-14-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide (CID 124790396) is (1R,11R)-10-(2-methoxyethyl)-14-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide.
What is the SMILES notation for (1R,11R)-10-(2-methoxyethyl)-14-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide?
The canonical SMILES for (1R,11R)-10-(2-methoxyethyl)-14-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide is COCCN1[C@@H]2CCN(Cc3ccccn3)CC[C@H]2Oc2ccccc2S1(=O)=O.
What is the InChIKey of (1R,11R)-10-(2-methoxyethyl)-14-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide?
The InChIKey is IRRRLZDXGRCKGL-RTBURBONSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-27-15-14-24-18-9-12-23(16-17-6-4-5-11-22-17)13-10-19(18)28-20-7-2-3-8-21(20)29(24,25)26/h2-8,11,18-19H,9-10,12-16H2,1H3/t18-,19-/m1/s1.
What are the key properties of (1R,11R)-10-(2-methoxyethyl)-14-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide?
(1R,11R)-10-(2-methoxyethyl)-14-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide has a molecular weight of 417.53 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R)-10-(2-methoxyethyl)-14-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide is sourced from PubChem (CID 124790396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).