(10S,11R,15S,16S)-16-(3,4-dimethoxybenzoyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

C30H26N2O6 — CID 124818436

About (10S,11R,15S,16S)-16-(3,4-dimethoxybenzoyl)-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,16S)-16-(3,4-dimethoxybenzoyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 124818436) has the molecular formula C30H26N2O6 and a molecular weight of 510.55 g/mol. Its IUPAC name is (10S,11R,15S,16S)-16-(3,4-dimethoxybenzoyl)-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,16S)-16-(3,4-dimethoxybenzoyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• PubChem CID: 124818436
• Molecular Formula: C30H26N2O6
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.18
• IUPAC Name: (10S,11R,15S,16S)-16-(3,4-dimethoxybenzoyl)-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(=O)c2ccc(OC)c(OC)c2)N2c4ccccc4C=C[C@@H]32)cc1
• InChI: InChI=1S/C30H26N2O6/c1-36-20-12-10-19(11-13-20)31-29(34)25-22-14-8-17-6-4-5-7-21(17)32(22)27(26(25)30(31)35)28(33)18-9-15-23(37-2)24(16-18)38-3/h4-16,22,25-27H,1-3H3/t22-,25-,26-,27-/m0/s1
• InChIKey: LNQMEVYMPUUNFU-OXCFDMGDSA-N
• XLogP: 3.99
• TPSA: 85.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10S,11R,15S,16S)-16-(3,4-dimethoxybenzoyl)-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,16S)-16-(3,4-dimethoxybenzoyl)-13-(4-methoxyphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 124818436) is (10S,11R,15S,16S)-16-(3,4-dimethoxybenzoyl)-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,16S)-16-(3,4-dimethoxybenzoyl)-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,16S)-16-(3,4-dimethoxybenzoyl)-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(=O)c2ccc(OC)c(OC)c2)N2c4ccccc4C=C[C@@H]32)cc1.

What is the InChIKey of (10S,11R,15S,16S)-16-(3,4-dimethoxybenzoyl)-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 LNQMEVYMPUUNFU-OXCFDMGDSA-N. The full InChI is InChI=1S/C30H26N2O6/c1-36-20-12-10-19(11-13-20)31-29(34)25-22-14-8-17-6-4-5-7-21(17)32(22)27(26(25)30(31)35)28(33)18-9-15-23(37-2)24(16-18)38-3/h4-16,22,25-27H,1-3H3/t22-,25-,26-,27-/m0/s1.

What are the key properties of (10S,11R,15S,16S)-16-(3,4-dimethoxybenzoyl)-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,16S)-16-(3,4-dimethoxybenzoyl)-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 510.55 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,11R,15S,16S)-16-(3,4-dimethoxybenzoyl)-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 124818436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).