(10S,11R,15S,16R)-16-acetyl-5-methoxy-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

C24H22N2O5 — CID 124770969

About (10S,11R,15S,16R)-16-acetyl-5-methoxy-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

(10S,11R,15S,16R)-16-acetyl-5-methoxy-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 124770969) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is (10S,11R,15S,16R)-16-acetyl-5-methoxy-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

Molecular Properties

• Compound Name: (10S,11R,15S,16R)-16-acetyl-5-methoxy-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• PubChem CID: 124770969
• Molecular Formula: C24H22N2O5
• Molecular Weight: 418.45 g/mol
• Exact Mass: 418.15
• IUPAC Name: (10S,11R,15S,16R)-16-acetyl-5-methoxy-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• SMILES: COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(C)=O)N2c4ccc(OC)cc4C=C[C@@H]32)cc1
• InChI: InChI=1S/C24H22N2O5/c1-13(27)22-21-20(19-10-4-14-12-17(31-3)9-11-18(14)26(19)22)23(28)25(24(21)29)15-5-7-16(30-2)8-6-15/h4-12,19-22H,1-3H3/t19-,20-,21-,22-/m0/s1
• InChIKey: BMVXYLWZOGBKRZ-CMOCDZPBSA-N
• XLogP: 2.68
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.45
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10S,11R,15S,16R)-16-acetyl-5-methoxy-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The IUPAC name of (10S,11R,15S,16R)-16-acetyl-5-methoxy-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 124770969) is (10S,11R,15S,16R)-16-acetyl-5-methoxy-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

What is the SMILES notation for (10S,11R,15S,16R)-16-acetyl-5-methoxy-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The canonical SMILES for (10S,11R,15S,16R)-16-acetyl-5-methoxy-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(C)=O)N2c4ccc(OC)cc4C=C[C@@H]32)cc1.

What is the InChIKey of (10S,11R,15S,16R)-16-acetyl-5-methoxy-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The InChIKey is BMVXYLWZOGBKRZ-CMOCDZPBSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-13(27)22-21-20(19-10-4-14-12-17(31-3)9-11-18(14)26(19)22)23(28)25(24(21)29)15-5-7-16(30-2)8-6-15/h4-12,19-22H,1-3H3/t19-,20-,21-,22-/m0/s1.

What are the key properties of (10S,11R,15S,16R)-16-acetyl-5-methoxy-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

(10S,11R,15S,16R)-16-acetyl-5-methoxy-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 418.45 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,11R,15S,16R)-16-acetyl-5-methoxy-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 124770969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).