(1R,9S,13S)-N-(4-chlorophenyl)-6-methoxy-10-(3-methoxypropyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

C23H26ClN3O4S — CID 124744797

IUPAC(1R,9S,13S)-N-(4-chlorophenyl)-6-methoxy-10-(3-methoxypropyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCOCCCN1C(=S)N[C@H]2c3cccc(OC)c3O[C@@]1(C)[C@H]2C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C23H26ClN3O4S/c1-23-18(21(28)25-15-10-8-14(24)9-11-15)19(26-22(32)27(23)12-5-13-29-2)16-6-4-7-17(30-3)20(16)31-23/h4,6-11,18-19H,5,12-13H2,1-3H3,(H,25,28)(H,26,32)/t18-,19+,23+/m1/s1
InChIKeyBOMHRDUZHXZFHP-MSYCTHLASA-N
MW476.00 g/mol
LogP3.98
Rot. Bonds7

About (1R,9S,13S)-N-(4-chlorophenyl)-6-methoxy-10-(3-methoxypropyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

(1R,9S,13S)-N-(4-chlorophenyl)-6-methoxy-10-(3-methoxypropyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (PubChem CID 124744797) has the molecular formula C23H26ClN3O4S and a molecular weight of 476.00 g/mol. Its IUPAC name is (1R,9S,13S)-N-(4-chlorophenyl)-6-methoxy-10-(3-methoxypropyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.

Molecular Properties

Compound Name(1R,9S,13S)-N-(4-chlorophenyl)-6-methoxy-10-(3-methoxypropyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
PubChem CID124744797
Molecular FormulaC23H26ClN3O4S
Molecular Weight476.00 g/mol
Exact Mass475.13
IUPAC Name(1R,9S,13S)-N-(4-chlorophenyl)-6-methoxy-10-(3-methoxypropyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCOCCCN1C(=S)N[C@H]2c3cccc(OC)c3O[C@@]1(C)[C@H]2C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C23H26ClN3O4S/c1-23-18(21(28)25-15-10-8-14(24)9-11-15)19(26-22(32)27(23)12-5-13-29-2)16-6-4-7-17(30-3)20(16)31-23/h4,6-11,18-19H,5,12-13H2,1-3H3,(H,25,28)(H,26,32)/t18-,19+,23+/m1/s1
InChIKeyBOMHRDUZHXZFHP-MSYCTHLASA-N
XLogP3.98
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.00
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,9S,13S)-N-(4-chlorophenyl)-6-methoxy-10-(3-methoxypropyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide 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,9S,13R)-N-(4-chlorophenyl)-6-methoxy-10-(3-methoxypropyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 99735740
(1S,9R,13R)-N,10-bis(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045245
(1S,9R,13R)-10-(3-chlorophenyl)-N-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045249
(1S,9S,13R)-10-(4-chlorophenyl)-6-methoxy-N-(4-methoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 92694109
(1S,9S,13S)-N-(4-chlorophenyl)-6-methoxy-9-methyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98611503
(1S,9R,13S)-10-(4-bromophenyl)-N-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045244
(1R,9S,13R)-N-(4-chlorophenyl)-10-(4-ethoxyphenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045743
(1S,9S,13R)-N-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045747
ethyl (1R,9S,13S)-6-methoxy-10-(2-methoxyethyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98383938
methyl 10-ethyl-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 3624909
(1R,9S,13S)-N-(4-chlorophenyl)-6-ethoxy-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 124747475
(1R,9S,13S)-6-methoxy-N-(4-methoxyphenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98611602

Frequently Asked Questions

What is the IUPAC name of (1R,9S,13S)-N-(4-chlorophenyl)-6-methoxy-10-(3-methoxypropyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The IUPAC name of (1R,9S,13S)-N-(4-chlorophenyl)-6-methoxy-10-(3-methoxypropyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (CID 124744797) is (1R,9S,13S)-N-(4-chlorophenyl)-6-methoxy-10-(3-methoxypropyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.
What is the SMILES notation for (1R,9S,13S)-N-(4-chlorophenyl)-6-methoxy-10-(3-methoxypropyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The canonical SMILES for (1R,9S,13S)-N-(4-chlorophenyl)-6-methoxy-10-(3-methoxypropyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is COCCCN1C(=S)N[C@H]2c3cccc(OC)c3O[C@@]1(C)[C@H]2C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (1R,9S,13S)-N-(4-chlorophenyl)-6-methoxy-10-(3-methoxypropyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The InChIKey is BOMHRDUZHXZFHP-MSYCTHLASA-N. The full InChI is InChI=1S/C23H26ClN3O4S/c1-23-18(21(28)25-15-10-8-14(24)9-11-15)19(26-22(32)27(23)12-5-13-29-2)16-6-4-7-17(30-3)20(16)31-23/h4,6-11,18-19H,5,12-13H2,1-3H3,(H,25,28)(H,26,32)/t18-,19+,23+/m1/s1.
What are the key properties of (1R,9S,13S)-N-(4-chlorophenyl)-6-methoxy-10-(3-methoxypropyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
(1R,9S,13S)-N-(4-chlorophenyl)-6-methoxy-10-(3-methoxypropyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide has a molecular weight of 476.00 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,13S)-N-(4-chlorophenyl)-6-methoxy-10-(3-methoxypropyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is sourced from PubChem (CID 124744797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).