(1R,9S,13S)-4-methoxy-10-(2-methoxyethyl)-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

C23H27N3O5S — CID 124746328

IUPAC(1R,9S,13S)-4-methoxy-10-(2-methoxyethyl)-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
SMILESCOCCN1C(=S)N[C@H]2c3cc(OC)ccc3O[C@@]1(C)[C@H]2C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C23H27N3O5S/c1-23-19(21(27)24-14-5-7-15(29-3)8-6-14)20(25-22(32)26(23)11-12-28-2)17-13-16(30-4)9-10-18(17)31-23/h5-10,13,19-20H,11-12H2,1-4H3,(H,24,27)(H,25,32)/t19-,20+,23+/m1/s1
InChIKeyLBEFVBCAQWKDMX-QTEQDKRBSA-N
MW457.55 g/mol
LogP2.94
Rot. Bonds7

About (1R,9S,13S)-4-methoxy-10-(2-methoxyethyl)-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

(1R,9S,13S)-4-methoxy-10-(2-methoxyethyl)-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 (PubChem CID 124746328) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is (1R,9S,13S)-4-methoxy-10-(2-methoxyethyl)-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.

Molecular Properties

Compound Name(1R,9S,13S)-4-methoxy-10-(2-methoxyethyl)-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
PubChem CID124746328
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name(1R,9S,13S)-4-methoxy-10-(2-methoxyethyl)-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
SMILESCOCCN1C(=S)N[C@H]2c3cc(OC)ccc3O[C@@]1(C)[C@H]2C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C23H27N3O5S/c1-23-19(21(27)24-14-5-7-15(29-3)8-6-14)20(25-22(32)26(23)11-12-28-2)17-13-16(30-4)9-10-18(17)31-23/h5-10,13,19-20H,11-12H2,1-4H3,(H,24,27)(H,25,32)/t19-,20+,23+/m1/s1
InChIKeyLBEFVBCAQWKDMX-QTEQDKRBSA-N
XLogP2.94
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R,9R,13R)-N-(4-chlorophenyl)-4-methoxy-9-methyl-10-(2-phenylethyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 92694050
(1R,9S,13S)-4-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 98611589
(1S,9R,13R)-4-methoxy-N-(4-methoxyphenyl)-9-methyl-10-(2-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98046545
(1S,9S,13R)-4-methoxy-10-(2-methoxyphenyl)-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 95394475
4-chloro-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 3456756
(1R,9R,13R)-N-(4-chlorophenyl)-4-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 92694046
ethyl (1R,9S,13S)-10-ethyl-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98611432
ethyl (1S,9S,13S)-4-bromo-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 92694024
10-(3-chlorophenyl)-N-(4-methoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 3327858
(1R,9S,13R)-10-(3-chlorophenyl)-N-(4-methoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 98611582
(1R,9S,13S)-N-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-4-nitro-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 124745299
(1S,9R,13R)-N-(4-methoxyphenyl)-9-methyl-10-(2-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 98046565

Frequently Asked Questions

What is the IUPAC name of (1R,9S,13S)-4-methoxy-10-(2-methoxyethyl)-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?
The IUPAC name of (1R,9S,13S)-4-methoxy-10-(2-methoxyethyl)-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 124746328) is (1R,9S,13S)-4-methoxy-10-(2-methoxyethyl)-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.
What is the SMILES notation for (1R,9S,13S)-4-methoxy-10-(2-methoxyethyl)-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?
The canonical SMILES for (1R,9S,13S)-4-methoxy-10-(2-methoxyethyl)-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 is COCCN1C(=S)N[C@H]2c3cc(OC)ccc3O[C@@]1(C)[C@H]2C(=O)Nc1ccc(OC)cc1.
What is the InChIKey of (1R,9S,13S)-4-methoxy-10-(2-methoxyethyl)-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?
The InChIKey is LBEFVBCAQWKDMX-QTEQDKRBSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-23-19(21(27)24-14-5-7-15(29-3)8-6-14)20(25-22(32)26(23)11-12-28-2)17-13-16(30-4)9-10-18(17)31-23/h5-10,13,19-20H,11-12H2,1-4H3,(H,24,27)(H,25,32)/t19-,20+,23+/m1/s1.
What are the key properties of (1R,9S,13S)-4-methoxy-10-(2-methoxyethyl)-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?
(1R,9S,13S)-4-methoxy-10-(2-methoxyethyl)-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 has a molecular weight of 457.55 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,13S)-4-methoxy-10-(2-methoxyethyl)-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 is sourced from PubChem (CID 124746328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).