3,5-dichloro-N-[17-(cyclopropylmethyl)-4-hydroxy-19-oxa-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-N-(iodomethyl)benzamide

C29H31Cl2IN2O3 — CID 126694405

About 3,5-dichloro-N-[17-(cyclopropylmethyl)-4-hydroxy-19-oxa-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-N-(iodomethyl)benzamide

3,5-dichloro-N-[17-(cyclopropylmethyl)-4-hydroxy-19-oxa-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-N-(iodomethyl)benzamide (PubChem CID 126694405) has the molecular formula C29H31Cl2IN2O3 and a molecular weight of 653.39 g/mol. Its IUPAC name is 3,5-dichloro-N-[17-(cyclopropylmethyl)-4-hydroxy-19-oxa-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-N-(iodomethyl)benzamide.

Molecular Properties

• Compound Name: 3,5-dichloro-N-[17-(cyclopropylmethyl)-4-hydroxy-19-oxa-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-N-(iodomethyl)benzamide
• PubChem CID: 126694405
• Molecular Formula: C29H31Cl2IN2O3
• Molecular Weight: 653.39 g/mol
• Exact Mass: 652.08
• IUPAC Name: 3,5-dichloro-N-[17-(cyclopropylmethyl)-4-hydroxy-19-oxa-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-N-(iodomethyl)benzamide
• SMILES: O=C(c1cc(Cl)cc(Cl)c1)N(CI)C1CCC23OCC1C21CCN(CC2CC2)C3Cc2ccc(O)cc21
• InChI: InChI=1S/C29H31Cl2IN2O3/c30-20-9-19(10-21(31)12-20)27(36)34(16-32)25-5-6-29-26-11-18-3-4-22(35)13-23(18)28(29,24(25)15-37-29)7-8-33(26)14-17-1-2-17/h3-4,9-10,12-13,17,24-26,35H,1-2,5-8,11,14-16H2
• InChIKey: MPFSJHKLKNZRIZ-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.39
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[17-(cyclopropylmethyl)-4-hydroxy-19-oxa-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-N-(iodomethyl)benzamide?

The IUPAC name of 3,5-dichloro-N-[17-(cyclopropylmethyl)-4-hydroxy-19-oxa-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-N-(iodomethyl)benzamide (CID 126694405) is 3,5-dichloro-N-[17-(cyclopropylmethyl)-4-hydroxy-19-oxa-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-N-(iodomethyl)benzamide.

What is the SMILES notation for 3,5-dichloro-N-[17-(cyclopropylmethyl)-4-hydroxy-19-oxa-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-N-(iodomethyl)benzamide?

The canonical SMILES for 3,5-dichloro-N-[17-(cyclopropylmethyl)-4-hydroxy-19-oxa-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-N-(iodomethyl)benzamide is O=C(c1cc(Cl)cc(Cl)c1)N(CI)C1CCC23OCC1C21CCN(CC2CC2)C3Cc2ccc(O)cc21.

What is the InChIKey of 3,5-dichloro-N-[17-(cyclopropylmethyl)-4-hydroxy-19-oxa-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-N-(iodomethyl)benzamide?

The InChIKey is MPFSJHKLKNZRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2IN2O3/c30-20-9-19(10-21(31)12-20)27(36)34(16-32)25-5-6-29-26-11-18-3-4-22(35)13-23(18)28(29,24(25)15-37-29)7-8-33(26)14-17-1-2-17/h3-4,9-10,12-13,17,24-26,35H,1-2,5-8,11,14-16H2.

What are the key properties of 3,5-dichloro-N-[17-(cyclopropylmethyl)-4-hydroxy-19-oxa-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-N-(iodomethyl)benzamide?

3,5-dichloro-N-[17-(cyclopropylmethyl)-4-hydroxy-19-oxa-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-N-(iodomethyl)benzamide has a molecular weight of 653.39 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-[17-(cyclopropylmethyl)-4-hydroxy-19-oxa-17-azapentacyclo[7.5.3.210,14.01,10.02,7]nonadeca-2(7),3,5-trien-13-yl]-N-(iodomethyl)benzamide is sourced from PubChem (CID 126694405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).