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

C22H27N3O5 — CID 11909661

IUPAC(1R,2R,6R,7R,8R,12S)-5-(2,5-dimethoxyphenyl)-10-[2-(dimethylamino)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILESCOc1ccc(OC)c(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(CCN(C)C)C(=O)[C@@H]45)[C@H]23)c1
InChIInChI=1S/C22H27N3O5/c1-24(2)7-8-25-21(26)16-13-10-14(17(16)22(25)27)20-18(13)19(23-30-20)12-9-11(28-3)5-6-15(12)29-4/h5-6,9,13-14,16-18,20H,7-8,10H2,1-4H3/t13-,14+,16+,17-,18+,20+/m0/s1
InChIKeyAHUBHKQFFTZIRM-QCTDFANMSA-N
MW413.47 g/mol
LogP1.24
Rot. Bonds6

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

(1R,2R,6R,7R,8R,12S)-5-(2,5-dimethoxyphenyl)-10-[2-(dimethylamino)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (PubChem CID 11909661) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is (1R,2R,6R,7R,8R,12S)-5-(2,5-dimethoxyphenyl)-10-[2-(dimethylamino)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

Molecular Properties

Compound Name(1R,2R,6R,7R,8R,12S)-5-(2,5-dimethoxyphenyl)-10-[2-(dimethylamino)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
PubChem CID11909661
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name(1R,2R,6R,7R,8R,12S)-5-(2,5-dimethoxyphenyl)-10-[2-(dimethylamino)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILESCOc1ccc(OC)c(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(CCN(C)C)C(=O)[C@@H]45)[C@H]23)c1
InChIInChI=1S/C22H27N3O5/c1-24(2)7-8-25-21(26)16-13-10-14(17(16)22(25)27)20-18(13)19(23-30-20)12-9-11(28-3)5-6-15(12)29-4/h5-6,9,13-14,16-18,20H,7-8,10H2,1-4H3/t13-,14+,16+,17-,18+,20+/m0/s1
InChIKeyAHUBHKQFFTZIRM-QCTDFANMSA-N
XLogP1.24
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2R,6R,7R,8R,12S)-5-(2,5-dimethoxyphenyl)-10-[2-(dimethylamino)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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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R,8R,12S)-5-(2,5-dimethoxyphenyl)-10-[2-(dimethylamino)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The IUPAC name of (1R,2R,6R,7R,8R,12S)-5-(2,5-dimethoxyphenyl)-10-[2-(dimethylamino)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (CID 11909661) is (1R,2R,6R,7R,8R,12S)-5-(2,5-dimethoxyphenyl)-10-[2-(dimethylamino)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 (1R,2R,6R,7R,8R,12S)-5-(2,5-dimethoxyphenyl)-10-[2-(dimethylamino)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The canonical SMILES for (1R,2R,6R,7R,8R,12S)-5-(2,5-dimethoxyphenyl)-10-[2-(dimethylamino)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is COc1ccc(OC)c(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(CCN(C)C)C(=O)[C@@H]45)[C@H]23)c1.
What is the InChIKey of (1R,2R,6R,7R,8R,12S)-5-(2,5-dimethoxyphenyl)-10-[2-(dimethylamino)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The InChIKey is AHUBHKQFFTZIRM-QCTDFANMSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-24(2)7-8-25-21(26)16-13-10-14(17(16)22(25)27)20-18(13)19(23-30-20)12-9-11(28-3)5-6-15(12)29-4/h5-6,9,13-14,16-18,20H,7-8,10H2,1-4H3/t13-,14+,16+,17-,18+,20+/m0/s1.
What are the key properties of (1R,2R,6R,7R,8R,12S)-5-(2,5-dimethoxyphenyl)-10-[2-(dimethylamino)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
(1R,2R,6R,7R,8R,12S)-5-(2,5-dimethoxyphenyl)-10-[2-(dimethylamino)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione has a molecular weight of 413.47 g/mol, XLogP of 1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R,8R,12S)-5-(2,5-dimethoxyphenyl)-10-[2-(dimethylamino)ethyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is sourced from PubChem (CID 11909661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).