(1S,11R,12R,16S)-14-(2,5-dimethoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide

C23H21N3O5 — CID 124798525

About (1S,11R,12R,16S)-14-(2,5-dimethoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide

(1S,11R,12R,16S)-14-(2,5-dimethoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (PubChem CID 124798525) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is (1S,11R,12R,16S)-14-(2,5-dimethoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide.

Molecular Properties

• Compound Name: (1S,11R,12R,16S)-14-(2,5-dimethoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• PubChem CID: 124798525
• Molecular Formula: C23H21N3O5
• Molecular Weight: 419.44 g/mol
• Exact Mass: 419.15
• IUPAC Name: (1S,11R,12R,16S)-14-(2,5-dimethoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• SMILES: COc1ccc(OC)c(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=CN2[C@H]3C(N)=O)c1
• InChI: InChI=1S/C23H21N3O5/c1-30-13-7-8-16(31-2)15(11-13)26-22(28)17-18(23(26)29)20(21(24)27)25-10-9-12-5-3-4-6-14(12)19(17)25/h3-11,17-20H,1-2H3,(H2,24,27)/t17-,18+,19+,20+/m0/s1
• InChIKey: KWNKGIMQBJAHEY-MTQWCTHYSA-N
• XLogP: 1.70
• TPSA: 102.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.44
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,11R,12R,16S)-14-(2,5-dimethoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

The IUPAC name of (1S,11R,12R,16S)-14-(2,5-dimethoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (CID 124798525) is (1S,11R,12R,16S)-14-(2,5-dimethoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide.

What is the SMILES notation for (1S,11R,12R,16S)-14-(2,5-dimethoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

The canonical SMILES for (1S,11R,12R,16S)-14-(2,5-dimethoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is COc1ccc(OC)c(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=CN2[C@H]3C(N)=O)c1.

What is the InChIKey of (1S,11R,12R,16S)-14-(2,5-dimethoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

The InChIKey is KWNKGIMQBJAHEY-MTQWCTHYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-30-13-7-8-16(31-2)15(11-13)26-22(28)17-18(23(26)29)20(21(24)27)25-10-9-12-5-3-4-6-14(12)19(17)25/h3-11,17-20H,1-2H3,(H2,24,27)/t17-,18+,19+,20+/m0/s1.

What are the key properties of (1S,11R,12R,16S)-14-(2,5-dimethoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

(1S,11R,12R,16S)-14-(2,5-dimethoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide has a molecular weight of 419.44 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11R,12R,16S)-14-(2,5-dimethoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is sourced from PubChem (CID 124798525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).