N-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]-2-(tritylamino)acetamide

C40H39N5OS — CID 14872078

About N-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]-2-(tritylamino)acetamide

N-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]-2-(tritylamino)acetamide (PubChem CID 14872078) has the molecular formula C40H39N5OS and a molecular weight of 637.85 g/mol. Its IUPAC name is N-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]-2-(tritylamino)acetamide.

Molecular Properties

• Compound Name: N-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]-2-(tritylamino)acetamide
• PubChem CID: 14872078
• Molecular Formula: C40H39N5OS
• Molecular Weight: 637.85 g/mol
• Exact Mass: 637.29
• IUPAC Name: N-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]-2-(tritylamino)acetamide
• SMILES: CCN(CC)CCn1nc2c3c(c(NC(=O)CNC(c4ccccc4)(c4ccccc4)c4ccccc4)ccc31)Sc1ccccc1-2
• InChI: InChI=1S/C40H39N5OS/c1-3-44(4-2)26-27-45-34-25-24-33(39-37(34)38(43-45)32-22-14-15-23-35(32)47-39)42-36(46)28-41-40(29-16-8-5-9-17-29,30-18-10-6-11-19-30)31-20-12-7-13-21-31/h5-25,41H,3-4,26-28H2,1-2H3,(H,42,46)
• InChIKey: OXZNPJHKDBAAMX-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.85
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]-2-(tritylamino)acetamide?

The IUPAC name of N-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]-2-(tritylamino)acetamide (CID 14872078) is N-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]-2-(tritylamino)acetamide.

What is the SMILES notation for N-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]-2-(tritylamino)acetamide?

The canonical SMILES for N-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]-2-(tritylamino)acetamide is CCN(CC)CCn1nc2c3c(c(NC(=O)CNC(c4ccccc4)(c4ccccc4)c4ccccc4)ccc31)Sc1ccccc1-2.

What is the InChIKey of N-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]-2-(tritylamino)acetamide?

The InChIKey is OXZNPJHKDBAAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N5OS/c1-3-44(4-2)26-27-45-34-25-24-33(39-37(34)38(43-45)32-22-14-15-23-35(32)47-39)42-36(46)28-41-40(29-16-8-5-9-17-29,30-18-10-6-11-19-30)31-20-12-7-13-21-31/h5-25,41H,3-4,26-28H2,1-2H3,(H,42,46).

What are the key properties of N-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]-2-(tritylamino)acetamide?

N-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]-2-(tritylamino)acetamide has a molecular weight of 637.85 g/mol, XLogP of 8.03, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-10-yl]-2-(tritylamino)acetamide is sourced from PubChem (CID 14872078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).