[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl] methyl carbonate

C34H38N4O6 — CID 10188874

About [5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl] methyl carbonate

[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl] methyl carbonate (PubChem CID 10188874) has the molecular formula C34H38N4O6 and a molecular weight of 598.70 g/mol. Its IUPAC name is [5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl] methyl carbonate.

Molecular Properties

• Compound Name: [5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl] methyl carbonate
• PubChem CID: 10188874
• Molecular Formula: C34H38N4O6
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.28
• IUPAC Name: [5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl] methyl carbonate
• SMILES: COC(=O)Oc1cc(C(C)(C)C)cc(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)c1OC
• InChI: InChI=1S/C34H38N4O6/c1-34(2,3)23-18-29(31(41-4)30(19-23)44-33(40)42-5)37-32(39)36-28-13-12-25(26-8-6-7-9-27(26)28)22-10-11-24(35-20-22)21-38-14-16-43-17-15-38/h6-13,18-20H,14-17,21H2,1-5H3,(H2,36,37,39)
• InChIKey: PGVIJBWILIUMDM-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 111.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl] methyl carbonate?

The IUPAC name of [5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl] methyl carbonate (CID 10188874) is [5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl] methyl carbonate.

What is the SMILES notation for [5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl] methyl carbonate?

The canonical SMILES for [5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl] methyl carbonate is COC(=O)Oc1cc(C(C)(C)C)cc(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)c1OC.

What is the InChIKey of [5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl] methyl carbonate?

The InChIKey is PGVIJBWILIUMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O6/c1-34(2,3)23-18-29(31(41-4)30(19-23)44-33(40)42-5)37-32(39)36-28-13-12-25(26-8-6-7-9-27(26)28)22-10-11-24(35-20-22)21-38-14-16-43-17-15-38/h6-13,18-20H,14-17,21H2,1-5H3,(H2,36,37,39).

What are the key properties of [5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl] methyl carbonate?

[5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl] methyl carbonate has a molecular weight of 598.70 g/mol, XLogP of 6.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-tert-butyl-2-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]phenyl] methyl carbonate is sourced from PubChem (CID 10188874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).