7-[3-(iodomethyl)-4-pyridin-3-yloxyphenyl]-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C31H26IN7O4S — CID 89322246

About 7-[3-(iodomethyl)-4-pyridin-3-yloxyphenyl]-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-[3-(iodomethyl)-4-pyridin-3-yloxyphenyl]-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 89322246) has the molecular formula C31H26IN7O4S and a molecular weight of 719.57 g/mol. Its IUPAC name is 7-[3-(iodomethyl)-4-pyridin-3-yloxyphenyl]-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 7-[3-(iodomethyl)-4-pyridin-3-yloxyphenyl]-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 89322246
• Molecular Formula: C31H26IN7O4S
• Molecular Weight: 719.57 g/mol
• Exact Mass: 719.08
• IUPAC Name: 7-[3-(iodomethyl)-4-pyridin-3-yloxyphenyl]-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: O=C(Nc1ccc(CN2CCOCC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1ccc(Oc2cccnc2)c(CI)c1
• InChI: InChI=1S/C31H26IN7O4S/c32-15-20-14-22(7-8-24(20)43-23-2-1-9-33-16-23)39-28-25-26(37-31(39)41)27(44-30(25)35-18-34-28)29(40)36-21-5-3-19(4-6-21)17-38-10-12-42-13-11-38/h1-9,14,16,18H,10-13,15,17H2,(H,36,40)(H,37,41)
• InChIKey: LUXZGKMSZNPUSI-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 121.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.57
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3-(iodomethyl)-4-pyridin-3-yloxyphenyl]-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of 7-[3-(iodomethyl)-4-pyridin-3-yloxyphenyl]-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 89322246) is 7-[3-(iodomethyl)-4-pyridin-3-yloxyphenyl]-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for 7-[3-(iodomethyl)-4-pyridin-3-yloxyphenyl]-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for 7-[3-(iodomethyl)-4-pyridin-3-yloxyphenyl]-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is O=C(Nc1ccc(CN2CCOCC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1ccc(Oc2cccnc2)c(CI)c1.

What is the InChIKey of 7-[3-(iodomethyl)-4-pyridin-3-yloxyphenyl]-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is LUXZGKMSZNPUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26IN7O4S/c32-15-20-14-22(7-8-24(20)43-23-2-1-9-33-16-23)39-28-25-26(37-31(39)41)27(44-30(25)35-18-34-28)29(40)36-21-5-3-19(4-6-21)17-38-10-12-42-13-11-38/h1-9,14,16,18H,10-13,15,17H2,(H,36,40)(H,37,41).

What are the key properties of 7-[3-(iodomethyl)-4-pyridin-3-yloxyphenyl]-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

7-[3-(iodomethyl)-4-pyridin-3-yloxyphenyl]-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 719.57 g/mol, XLogP of 6.58, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(iodomethyl)-4-pyridin-3-yloxyphenyl]-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 89322246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).