(1R,10R,11S,15R)-11,15-dichloro-10-(2-hydroxynaphthalen-1-yl)-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

C24H20Cl2N4O5 — CID 6639821

About (1R,10R,11S,15R)-11,15-dichloro-10-(2-hydroxynaphthalen-1-yl)-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

(1R,10R,11S,15R)-11,15-dichloro-10-(2-hydroxynaphthalen-1-yl)-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 6639821) has the molecular formula C24H20Cl2N4O5 and a molecular weight of 515.35 g/mol. Its IUPAC name is (1R,10R,11S,15R)-11,15-dichloro-10-(2-hydroxynaphthalen-1-yl)-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

Molecular Properties

• Compound Name: (1R,10R,11S,15R)-11,15-dichloro-10-(2-hydroxynaphthalen-1-yl)-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• PubChem CID: 6639821
• Molecular Formula: C24H20Cl2N4O5
• Molecular Weight: 515.35 g/mol
• Exact Mass: 514.08
• IUPAC Name: (1R,10R,11S,15R)-11,15-dichloro-10-(2-hydroxynaphthalen-1-yl)-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• SMILES: CN1C(=O)[C@]2(Cl)C[C@@H]3C(=CCn4c(=O)n(C)c(=O)n43)[C@H](c3c(O)ccc4ccccc34)[C@]2(Cl)C1=O
• InChI: InChI=1S/C24H20Cl2N4O5/c1-27-19(32)23(25)11-15-14(9-10-29-21(34)28(2)22(35)30(15)29)18(24(23,26)20(27)33)17-13-6-4-3-5-12(13)7-8-16(17)31/h3-9,15,18,31H,10-11H2,1-2H3/t15-,18-,23-,24+/m1/s1
• InChIKey: IDRYYMGGCGRNFO-PQKADMFESA-N
• XLogP: 1.83
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.35
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,10R,11S,15R)-11,15-dichloro-10-(2-hydroxynaphthalen-1-yl)-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The IUPAC name of (1R,10R,11S,15R)-11,15-dichloro-10-(2-hydroxynaphthalen-1-yl)-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 6639821) is (1R,10R,11S,15R)-11,15-dichloro-10-(2-hydroxynaphthalen-1-yl)-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

What is the SMILES notation for (1R,10R,11S,15R)-11,15-dichloro-10-(2-hydroxynaphthalen-1-yl)-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The canonical SMILES for (1R,10R,11S,15R)-11,15-dichloro-10-(2-hydroxynaphthalen-1-yl)-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is CN1C(=O)[C@]2(Cl)C[C@@H]3C(=CCn4c(=O)n(C)c(=O)n43)[C@H](c3c(O)ccc4ccccc34)[C@]2(Cl)C1=O.

What is the InChIKey of (1R,10R,11S,15R)-11,15-dichloro-10-(2-hydroxynaphthalen-1-yl)-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The InChIKey is IDRYYMGGCGRNFO-PQKADMFESA-N. The full InChI is InChI=1S/C24H20Cl2N4O5/c1-27-19(32)23(25)11-15-14(9-10-29-21(34)28(2)22(35)30(15)29)18(24(23,26)20(27)33)17-13-6-4-3-5-12(13)7-8-16(17)31/h3-9,15,18,31H,10-11H2,1-2H3/t15-,18-,23-,24+/m1/s1.

What are the key properties of (1R,10R,11S,15R)-11,15-dichloro-10-(2-hydroxynaphthalen-1-yl)-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

(1R,10R,11S,15R)-11,15-dichloro-10-(2-hydroxynaphthalen-1-yl)-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone has a molecular weight of 515.35 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10R,11S,15R)-11,15-dichloro-10-(2-hydroxynaphthalen-1-yl)-4,13-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is sourced from PubChem (CID 6639821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).