(1S,2R,6R,7S,8R,12S)-5-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

C26H25ClN2O5 — CID 154808158

IUPAC(1S,2R,6R,7S,8R,12S)-5-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILESCOc1ccc(CCN2C(=O)[C@@H]3[C@H]4C[C@H]([C@H]5ON=C(c6ccc(Cl)cc6)[C@@H]45)[C@@H]3C2=O)cc1OC
InChIInChI=1S/C26H25ClN2O5/c1-32-18-8-3-13(11-19(18)33-2)9-10-29-25(30)20-16-12-17(21(20)26(29)31)24-22(16)23(28-34-24)14-4-6-15(27)7-5-14/h3-8,11,16-17,20-22,24H,9-10,12H2,1-2H3/t16-,17+,20-,21+,22-,24-/m1/s1
InChIKeyUITNRGVVMUITBU-GGVRLEHLSA-N
MW480.95 g/mol
LogP3.57
Rot. Bonds6

About (1S,2R,6R,7S,8R,12S)-5-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

(1S,2R,6R,7S,8R,12S)-5-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (PubChem CID 154808158) has the molecular formula C26H25ClN2O5 and a molecular weight of 480.95 g/mol. Its IUPAC name is (1S,2R,6R,7S,8R,12S)-5-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S,8R,12S)-5-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
PubChem CID154808158
Molecular FormulaC26H25ClN2O5
Molecular Weight480.95 g/mol
Exact Mass480.15
IUPAC Name(1S,2R,6R,7S,8R,12S)-5-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILESCOc1ccc(CCN2C(=O)[C@@H]3[C@H]4C[C@H]([C@H]5ON=C(c6ccc(Cl)cc6)[C@@H]45)[C@@H]3C2=O)cc1OC
InChIInChI=1S/C26H25ClN2O5/c1-32-18-8-3-13(11-19(18)33-2)9-10-29-25(30)20-16-12-17(21(20)26(29)31)24-22(16)23(28-34-24)14-4-6-15(27)7-5-14/h3-8,11,16-17,20-22,24H,9-10,12H2,1-2H3/t16-,17+,20-,21+,22-,24-/m1/s1
InChIKeyUITNRGVVMUITBU-GGVRLEHLSA-N
XLogP3.57
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,7S,8R,12S)-5-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione with MolForge

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Related Compounds

5-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 4911762
(1S,2S,6R,7R,8S,12S)-10-[2-(3,4-dimethoxyphenyl)ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxylic acid
CID 99720116
10-[2-(3,4-dimethoxyphenyl)ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxamide
CID 2767569
(1R,2R,6S,7R,8S,12S)-10-[2-(3,4-dimethoxyphenyl)ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxylic acid
CID 18390684
(1R,2R,6S,7R,8R,12S)-10-[2-(3,4-dimethoxyphenyl)ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxylate
CID 18390681
2-[(1R,2R,6R,7R,8R,12S)-5-(4-chlorophenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]ethyl-dimethylazanium
CID 11907889
(1R,2S,6R,7S,8S,12S)-N-[(E)-(4-chlorophenyl)methylideneamino]-10-[2-(3,4-dimethoxyphenyl)ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxamide
CID 99721385
2-[(1S,2R,6R,7S,8R,12S)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]acetic acid
CID 18556041
10-(3-chloro-4-fluorophenyl)-5-(3,4-dimethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 4904097
(1S,2R,6R,7S,8R,12S)-10-(3-chloro-4-fluorophenyl)-5-(3,4-dimethoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 125386785
(1R,2S,6R,7S,8S,12R)-5-(4-chlorophenyl)-10-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124816852
(1S,2R,6R,7S,8S,12R)-10-(4-chlorophenyl)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124812475

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S,8R,12S)-5-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The IUPAC name of (1S,2R,6R,7S,8R,12S)-5-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (CID 154808158) is (1S,2R,6R,7S,8R,12S)-5-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.
What is the SMILES notation for (1S,2R,6R,7S,8R,12S)-5-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The canonical SMILES for (1S,2R,6R,7S,8R,12S)-5-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is COc1ccc(CCN2C(=O)[C@@H]3[C@H]4C[C@H]([C@H]5ON=C(c6ccc(Cl)cc6)[C@@H]45)[C@@H]3C2=O)cc1OC.
What is the InChIKey of (1S,2R,6R,7S,8R,12S)-5-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The InChIKey is UITNRGVVMUITBU-GGVRLEHLSA-N. The full InChI is InChI=1S/C26H25ClN2O5/c1-32-18-8-3-13(11-19(18)33-2)9-10-29-25(30)20-16-12-17(21(20)26(29)31)24-22(16)23(28-34-24)14-4-6-15(27)7-5-14/h3-8,11,16-17,20-22,24H,9-10,12H2,1-2H3/t16-,17+,20-,21+,22-,24-/m1/s1.
What are the key properties of (1S,2R,6R,7S,8R,12S)-5-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
(1S,2R,6R,7S,8R,12S)-5-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione has a molecular weight of 480.95 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S,8R,12S)-5-(4-chlorophenyl)-10-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is sourced from PubChem (CID 154808158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).