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

C32H28IN7O3S — CID 89322377

About 7-[3-(iodomethyl)-4-pyridin-3-yloxyphenyl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-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]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 89322377) has the molecular formula C32H28IN7O3S and a molecular weight of 717.59 g/mol. Its IUPAC name is 7-[3-(iodomethyl)-4-pyridin-3-yloxyphenyl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-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]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 89322377
• Molecular Formula: C32H28IN7O3S
• Molecular Weight: 717.59 g/mol
• Exact Mass: 717.10
• IUPAC Name: 7-[3-(iodomethyl)-4-pyridin-3-yloxyphenyl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-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(CN2CCCCC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1ccc(Oc2cccnc2)c(CI)c1
• InChI: InChI=1S/C32H28IN7O3S/c33-16-21-15-23(10-11-25(21)43-24-5-4-12-34-17-24)40-29-26-27(38-32(40)42)28(44-31(26)36-19-35-29)30(41)37-22-8-6-20(7-9-22)18-39-13-2-1-3-14-39/h4-12,15,17,19H,1-3,13-14,16,18H2,(H,37,41)(H,38,42)
• InChIKey: FVEMYTFJRQYOJF-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 112.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.59
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-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]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 89322377) is 7-[3-(iodomethyl)-4-pyridin-3-yloxyphenyl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-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]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-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]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-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(CN2CCCCC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1ccc(Oc2cccnc2)c(CI)c1.

What is the InChIKey of 7-[3-(iodomethyl)-4-pyridin-3-yloxyphenyl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-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 FVEMYTFJRQYOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28IN7O3S/c33-16-21-15-23(10-11-25(21)43-24-5-4-12-34-17-24)40-29-26-27(38-32(40)42)28(44-31(26)36-19-35-29)30(41)37-22-8-6-20(7-9-22)18-39-13-2-1-3-14-39/h4-12,15,17,19H,1-3,13-14,16,18H2,(H,37,41)(H,38,42).

What are the key properties of 7-[3-(iodomethyl)-4-pyridin-3-yloxyphenyl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-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]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-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 717.59 g/mol, XLogP of 7.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(iodomethyl)-4-pyridin-3-yloxyphenyl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-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 89322377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).