ethyl 3,4-dimethyl-8-(2-morpholin-4-ylethylsulfonyl)-19-(3-naphthalen-1-yloxypropyl)-4,5,9,17-tetrazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylate

C44H49N5O6S — CID 159980228

About ethyl 3,4-dimethyl-8-(2-morpholin-4-ylethylsulfonyl)-19-(3-naphthalen-1-yloxypropyl)-4,5,9,17-tetrazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylate

ethyl 3,4-dimethyl-8-(2-morpholin-4-ylethylsulfonyl)-19-(3-naphthalen-1-yloxypropyl)-4,5,9,17-tetrazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylate (PubChem CID 159980228) has the molecular formula C44H49N5O6S and a molecular weight of 775.97 g/mol. Its IUPAC name is ethyl 3,4-dimethyl-8-(2-morpholin-4-ylethylsulfonyl)-19-(3-naphthalen-1-yloxypropyl)-4,5,9,17-tetrazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylate.

Molecular Properties

• Compound Name: ethyl 3,4-dimethyl-8-(2-morpholin-4-ylethylsulfonyl)-19-(3-naphthalen-1-yloxypropyl)-4,5,9,17-tetrazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylate
• PubChem CID: 159980228
• Molecular Formula: C44H49N5O6S
• Molecular Weight: 775.97 g/mol
• Exact Mass: 775.34
• IUPAC Name: ethyl 3,4-dimethyl-8-(2-morpholin-4-ylethylsulfonyl)-19-(3-naphthalen-1-yloxypropyl)-4,5,9,17-tetrazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylate
• SMILES: CCOC(=O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1Cc1ccccc1NC(S(=O)(=O)CCN1CCOCC1)Cc1nn(C)c(C)c1-3
• InChI: InChI=1S/C44H49N5O6S/c1-4-54-44(50)43-35(18-11-24-55-39-20-9-14-31-12-5-7-15-33(31)39)34-16-10-17-36-41-30(2)47(3)46-38(41)28-40(56(51,52)27-23-48-21-25-53-26-22-48)45-37-19-8-6-13-32(37)29-49(43)42(34)36/h5-10,12-17,19-20,40,45H,4,11,18,21-29H2,1-3H3
• InChIKey: OFQYQXFTQZUDQF-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 116.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.97
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dimethyl-8-(2-morpholin-4-ylethylsulfonyl)-19-(3-naphthalen-1-yloxypropyl)-4,5,9,17-tetrazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylate?

The IUPAC name of ethyl 3,4-dimethyl-8-(2-morpholin-4-ylethylsulfonyl)-19-(3-naphthalen-1-yloxypropyl)-4,5,9,17-tetrazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylate (CID 159980228) is ethyl 3,4-dimethyl-8-(2-morpholin-4-ylethylsulfonyl)-19-(3-naphthalen-1-yloxypropyl)-4,5,9,17-tetrazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylate.

What is the SMILES notation for ethyl 3,4-dimethyl-8-(2-morpholin-4-ylethylsulfonyl)-19-(3-naphthalen-1-yloxypropyl)-4,5,9,17-tetrazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylate?

The canonical SMILES for ethyl 3,4-dimethyl-8-(2-morpholin-4-ylethylsulfonyl)-19-(3-naphthalen-1-yloxypropyl)-4,5,9,17-tetrazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylate is CCOC(=O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1Cc1ccccc1NC(S(=O)(=O)CCN1CCOCC1)Cc1nn(C)c(C)c1-3.

What is the InChIKey of ethyl 3,4-dimethyl-8-(2-morpholin-4-ylethylsulfonyl)-19-(3-naphthalen-1-yloxypropyl)-4,5,9,17-tetrazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylate?

The InChIKey is OFQYQXFTQZUDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49N5O6S/c1-4-54-44(50)43-35(18-11-24-55-39-20-9-14-31-12-5-7-15-33(31)39)34-16-10-17-36-41-30(2)47(3)46-38(41)28-40(56(51,52)27-23-48-21-25-53-26-22-48)45-37-19-8-6-13-32(37)29-49(43)42(34)36/h5-10,12-17,19-20,40,45H,4,11,18,21-29H2,1-3H3.

What are the key properties of ethyl 3,4-dimethyl-8-(2-morpholin-4-ylethylsulfonyl)-19-(3-naphthalen-1-yloxypropyl)-4,5,9,17-tetrazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylate?

ethyl 3,4-dimethyl-8-(2-morpholin-4-ylethylsulfonyl)-19-(3-naphthalen-1-yloxypropyl)-4,5,9,17-tetrazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylate has a molecular weight of 775.97 g/mol, XLogP of 6.78, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3,4-dimethyl-8-(2-morpholin-4-ylethylsulfonyl)-19-(3-naphthalen-1-yloxypropyl)-4,5,9,17-tetrazapentacyclo[15.6.1.02,6.010,15.020,24]tetracosa-1(23),2,5,10,12,14,18,20(24),21-nonaene-18-carboxylate is sourced from PubChem (CID 159980228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).