4-[6-[3-[3-[5-[(2-carbamoyloxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]butyl carbamate

C33H35Cl2N5O6 — CID 161093361

About 4-[6-[3-[3-[5-[(2-carbamoyloxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]butyl carbamate

4-[6-[3-[3-[5-[(2-carbamoyloxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]butyl carbamate (PubChem CID 161093361) has the molecular formula C33H35Cl2N5O6 and a molecular weight of 668.58 g/mol. Its IUPAC name is 4-[6-[3-[3-[5-[(2-carbamoyloxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]butyl carbamate.

Molecular Properties

• Compound Name: 4-[6-[3-[3-[5-[(2-carbamoyloxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]butyl carbamate
• PubChem CID: 161093361
• Molecular Formula: C33H35Cl2N5O6
• Molecular Weight: 668.58 g/mol
• Exact Mass: 667.20
• IUPAC Name: 4-[6-[3-[3-[5-[(2-carbamoyloxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]butyl carbamate
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccc(CNCCOC(N)=O)c(OC)n4)c3Cl)c2Cl)ccc1CCCCOC(N)=O
• InChI: InChI=1S/C33H35Cl2N5O6/c1-43-30-20(7-3-4-17-45-32(36)41)12-14-26(39-30)24-10-5-8-22(28(24)34)23-9-6-11-25(29(23)35)27-15-13-21(31(40-27)44-2)19-38-16-18-46-33(37)42/h5-6,8-15,38H,3-4,7,16-19H2,1-2H3,(H2,36,41)(H2,37,42)
• InChIKey: UHLWSNYZZDMIOE-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 160.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.58
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-[3-[5-[(2-carbamoyloxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]butyl carbamate?

The IUPAC name of 4-[6-[3-[3-[5-[(2-carbamoyloxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]butyl carbamate (CID 161093361) is 4-[6-[3-[3-[5-[(2-carbamoyloxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]butyl carbamate.

What is the SMILES notation for 4-[6-[3-[3-[5-[(2-carbamoyloxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]butyl carbamate?

The canonical SMILES for 4-[6-[3-[3-[5-[(2-carbamoyloxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]butyl carbamate is COc1nc(-c2cccc(-c3cccc(-c4ccc(CNCCOC(N)=O)c(OC)n4)c3Cl)c2Cl)ccc1CCCCOC(N)=O.

What is the InChIKey of 4-[6-[3-[3-[5-[(2-carbamoyloxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]butyl carbamate?

The InChIKey is UHLWSNYZZDMIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35Cl2N5O6/c1-43-30-20(7-3-4-17-45-32(36)41)12-14-26(39-30)24-10-5-8-22(28(24)34)23-9-6-11-25(29(23)35)27-15-13-21(31(40-27)44-2)19-38-16-18-46-33(37)42/h5-6,8-15,38H,3-4,7,16-19H2,1-2H3,(H2,36,41)(H2,37,42).

What are the key properties of 4-[6-[3-[3-[5-[(2-carbamoyloxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]butyl carbamate?

4-[6-[3-[3-[5-[(2-carbamoyloxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]butyl carbamate has a molecular weight of 668.58 g/mol, XLogP of 6.40, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[3-[3-[5-[(2-carbamoyloxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]butyl carbamate is sourced from PubChem (CID 161093361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).