(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

C28H27ClN4O6S — CID 124745299

IUPAC(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
SMILESCOc1ccc(CCN2C(=S)N[C@H]3c4cc([N+](=O)[O-])ccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C28H27ClN4O6S/c1-28-24(26(34)30-18-7-5-17(29)6-8-18)25(20-15-19(33(35)36)9-11-21(20)39-28)31-27(40)32(28)13-12-16-4-10-22(37-2)23(14-16)38-3/h4-11,14-15,24-25H,12-13H2,1-3H3,(H,30,34)(H,31,40)/t24-,25+,28+/m1/s1
InChIKeyFGEUSVGQDDTBPD-QQNWGBJXSA-N
MW583.07 g/mol
LogP5.10
Rot. Bonds8

About (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

(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 (PubChem CID 124745299) has the molecular formula C28H27ClN4O6S and a molecular weight of 583.07 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124745299
Molecular FormulaC28H27ClN4O6S
Molecular Weight583.07 g/mol
Exact Mass582.13
IUPAC Name(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
SMILESCOc1ccc(CCN2C(=S)N[C@H]3c4cc([N+](=O)[O-])ccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C28H27ClN4O6S/c1-28-24(26(34)30-18-7-5-17(29)6-8-18)25(20-15-19(33(35)36)9-11-21(20)39-28)31-27(40)32(28)13-12-16-4-10-22(37-2)23(14-16)38-3/h4-11,14-15,24-25H,12-13H2,1-3H3,(H,30,34)(H,31,40)/t24-,25+,28+/m1/s1
InChIKeyFGEUSVGQDDTBPD-QQNWGBJXSA-N
XLogP5.10
TPSA115.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.07
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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
(1S,9R,13R)-N-(4-chlorophenyl)-9-methyl-4-nitro-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045427
(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
(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
ethyl (1S,9S,13S)-10-(2-methoxyethyl)-9-methyl-4-nitro-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 7299275
(1S,9S,13R)-10-benzyl-4-chloro-N-(4-chlorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 95796574
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
4-chloro-N-(4-chlorophenyl)-9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 53489522
(1S,9S,13R)-4-bromo-10-(3-chlorophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045375
4-bromo-10-(3-chlorophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 4232907
(1S,9S,13R)-4-bromo-N-(4-chlorophenyl)-10-(4-fluorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045369
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CCN2C(=S)N[C@H]3c4cc([N+](=O)[O-])ccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of (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?
The InChIKey is FGEUSVGQDDTBPD-QQNWGBJXSA-N. The full InChI is InChI=1S/C28H27ClN4O6S/c1-28-24(26(34)30-18-7-5-17(29)6-8-18)25(20-15-19(33(35)36)9-11-21(20)39-28)31-27(40)32(28)13-12-16-4-10-22(37-2)23(14-16)38-3/h4-11,14-15,24-25H,12-13H2,1-3H3,(H,30,34)(H,31,40)/t24-,25+,28+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 583.07 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124745299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).