N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-9-oxo-13-[1-[(3-phenylmethoxy-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide

C34H33N9O4S — CID 164548268

About N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-9-oxo-13-[1-[(3-phenylmethoxy-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide

N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-9-oxo-13-[1-[(3-phenylmethoxy-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide (PubChem CID 164548268) has the molecular formula C34H33N9O4S and a molecular weight of 663.76 g/mol. Its IUPAC name is N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-9-oxo-13-[1-[(3-phenylmethoxy-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-9-oxo-13-[1-[(3-phenylmethoxy-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide
• PubChem CID: 164548268
• Molecular Formula: C34H33N9O4S
• Molecular Weight: 663.76 g/mol
• Exact Mass: 663.24
• IUPAC Name: N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-9-oxo-13-[1-[(3-phenylmethoxy-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide
• SMILES: CC1(C)CCCN1CCNC(=O)c1cnc2c(c1)[nH]c(=O)c1c2nn2cc(-c3cnn(Cc4cc(OCc5ccccc5)no4)c3)sc12
• InChI: InChI=1S/C34H33N9O4S/c1-34(2)9-6-11-41(34)12-10-35-31(44)22-13-25-29(36-15-22)30-28(32(45)38-25)33-43(39-30)19-26(48-33)23-16-37-42(17-23)18-24-14-27(40-47-24)46-20-21-7-4-3-5-8-21/h3-5,7-8,13-17,19H,6,9-12,18,20H2,1-2H3,(H,35,44)(H,38,45)
• InChIKey: SAVFVQOQRSYQCH-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 148.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.76
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-9-oxo-13-[1-[(3-phenylmethoxy-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide?

The IUPAC name of N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-9-oxo-13-[1-[(3-phenylmethoxy-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide (CID 164548268) is N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-9-oxo-13-[1-[(3-phenylmethoxy-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide.

What is the SMILES notation for N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-9-oxo-13-[1-[(3-phenylmethoxy-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide?

The canonical SMILES for N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-9-oxo-13-[1-[(3-phenylmethoxy-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide is CC1(C)CCCN1CCNC(=O)c1cnc2c(c1)[nH]c(=O)c1c2nn2cc(-c3cnn(Cc4cc(OCc5ccccc5)no4)c3)sc12.

What is the InChIKey of N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-9-oxo-13-[1-[(3-phenylmethoxy-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide?

The InChIKey is SAVFVQOQRSYQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N9O4S/c1-34(2)9-6-11-41(34)12-10-35-31(44)22-13-25-29(36-15-22)30-28(32(45)38-25)33-43(39-30)19-26(48-33)23-16-37-42(17-23)18-24-14-27(40-47-24)46-20-21-7-4-3-5-8-21/h3-5,7-8,13-17,19H,6,9-12,18,20H2,1-2H3,(H,35,44)(H,38,45).

What are the key properties of N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-9-oxo-13-[1-[(3-phenylmethoxy-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide?

N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-9-oxo-13-[1-[(3-phenylmethoxy-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide has a molecular weight of 663.76 g/mol, XLogP of 4.87, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-9-oxo-13-[1-[(3-phenylmethoxy-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]-12-thia-3,8,15,16-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(16),2(7),3,5,10,13-hexaene-5-carboxamide is sourced from PubChem (CID 164548268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).