(13S,14S)-1'-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone

C32H29N5O6 — CID 100883761

About (13S,14S)-1'-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone

(13S,14S)-1'-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone (PubChem CID 100883761) has the molecular formula C32H29N5O6 and a molecular weight of 579.61 g/mol. Its IUPAC name is (13S,14S)-1'-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone.

Molecular Properties

• Compound Name: (13S,14S)-1'-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone
• PubChem CID: 100883761
• Molecular Formula: C32H29N5O6
• Molecular Weight: 579.61 g/mol
• Exact Mass: 579.21
• IUPAC Name: (13S,14S)-1'-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone
• SMILES: COc1ccc(CCN2C(=O)NC(=O)[C@@]3(Cc4c(nc5ccccn5c4=O)N4CCc5ccccc5[C@H]43)C2=O)cc1OC
• InChI: InChI=1S/C32H29N5O6/c1-42-23-11-10-19(17-24(23)43-2)12-15-37-30(40)32(29(39)34-31(37)41)18-22-27(33-25-9-5-6-14-35(25)28(22)38)36-16-13-20-7-3-4-8-21(20)26(32)36/h3-11,14,17,26H,12-13,15-16,18H2,1-2H3,(H,34,39,41)/t26-,32-/m0/s1
• InChIKey: KWGCUAKWNZIRQR-IEWVHIKDSA-N
• XLogP: 2.68
• TPSA: 122.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.61
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (13S,14S)-1'-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone?

The IUPAC name of (13S,14S)-1'-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone (CID 100883761) is (13S,14S)-1'-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone.

What is the SMILES notation for (13S,14S)-1'-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone?

The canonical SMILES for (13S,14S)-1'-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone is COc1ccc(CCN2C(=O)NC(=O)[C@@]3(Cc4c(nc5ccccn5c4=O)N4CCc5ccccc5[C@H]43)C2=O)cc1OC.

What is the InChIKey of (13S,14S)-1'-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone?

The InChIKey is KWGCUAKWNZIRQR-IEWVHIKDSA-N. The full InChI is InChI=1S/C32H29N5O6/c1-42-23-11-10-19(17-24(23)43-2)12-15-37-30(40)32(29(39)34-31(37)41)18-22-27(33-25-9-5-6-14-35(25)28(22)38)36-16-13-20-7-3-4-8-21(20)26(32)36/h3-11,14,17,26H,12-13,15-16,18H2,1-2H3,(H,34,39,41)/t26-,32-/m0/s1.

What are the key properties of (13S,14S)-1'-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone?

(13S,14S)-1'-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone has a molecular weight of 579.61 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (13S,14S)-1'-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3,9-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2(11),3,5,7,15,17,19-heptaene-13,5'-1,3-diazinane]-2',4',6',10-tetrone is sourced from PubChem (CID 100883761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).