N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide

C31H32N6O3S — CID 58752063

About N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide

N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide (PubChem CID 58752063) has the molecular formula C31H32N6O3S and a molecular weight of 568.70 g/mol. Its IUPAC name is N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide
• PubChem CID: 58752063
• Molecular Formula: C31H32N6O3S
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.23
• IUPAC Name: N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide
• SMILES: [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(NC(=O)C3(c4ccccc4OC)CC3)cc2)Nc2cccc1c2
• InChI: InChI=1S/C31H32N6O3S/c1-40-27-10-3-2-9-26(27)31(15-16-31)29(38)35-22-13-11-21(12-14-22)25-20-34-30-36-23-7-6-8-24(19-23)41(32,39)18-5-4-17-33-28(25)37-30/h2-3,6-14,19-20,32H,4-5,15-18H2,1H3,(H,35,38)(H2,33,34,36,37)
• InChIKey: XQBIWYCNOMYAPK-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 129.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide?

The IUPAC name of N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide (CID 58752063) is N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide is [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(NC(=O)C3(c4ccccc4OC)CC3)cc2)Nc2cccc1c2.

What is the InChIKey of N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide?

The InChIKey is XQBIWYCNOMYAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3S/c1-40-27-10-3-2-9-26(27)31(15-16-31)29(38)35-22-13-11-21(12-14-22)25-20-34-30-36-23-7-6-8-24(19-23)41(32,39)18-5-4-17-33-28(25)37-30/h2-3,6-14,19-20,32H,4-5,15-18H2,1H3,(H,35,38)(H2,33,34,36,37).

What are the key properties of N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide?

N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide has a molecular weight of 568.70 g/mol, XLogP of 6.18, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 58752063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).