tert-butyl N-[[5-(4-methoxy-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-methoxy-3-pyridinyl)furan-2-yl]methanamine);hydrochloride

C43H57Cl3N6O9 — CID 158266590

About tert-butyl N-[[5-(4-methoxy-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-methoxy-3-pyridinyl)furan-2-yl]methanamine);hydrochloride

tert-butyl N-[[5-(4-methoxy-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-methoxy-3-pyridinyl)furan-2-yl]methanamine);hydrochloride (PubChem CID 158266590) has the molecular formula C43H57Cl3N6O9 and a molecular weight of 908.32 g/mol. Its IUPAC name is tert-butyl N-[[5-(4-methoxy-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-methoxy-3-pyridinyl)furan-2-yl]methanamine);hydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[[5-(4-methoxy-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-methoxy-3-pyridinyl)furan-2-yl]methanamine);hydrochloride
• PubChem CID: 158266590
• Molecular Formula: C43H57Cl3N6O9
• Molecular Weight: 908.32 g/mol
• Exact Mass: 906.33
• IUPAC Name: tert-butyl N-[[5-(4-methoxy-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-methoxy-3-pyridinyl)furan-2-yl]methanamine);hydrochloride
• SMILES: CCOCC.COc1ccncc1-c1ccc(CN)o1.COc1ccncc1-c1ccc(CN)o1.COc1ccncc1-c1ccc(CNC(=O)OC(C)(C)C)o1.Cl.ClCCl
• InChI: InChI=1S/C16H20N2O4.2C11H12N2O2.C4H10O.CH2Cl2.ClH/c1-16(2,3)22-15(19)18-9-11-5-6-14(21-11)12-10-17-8-7-13(12)20-4;2*1-14-10-4-5-13-7-9(10)11-3-2-8(6-12)15-11;1-3-5-4-2;2-1-3;/h5-8,10H,9H2,1-4H3,(H,18,19);2*2-5,7H,6,12H2,1H3;3-4H2,1-2H3;1H2;1H
• InChIKey: UHYKQXMVAXZMGW-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 205.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.32
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(4-methoxy-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-methoxy-3-pyridinyl)furan-2-yl]methanamine);hydrochloride?

The IUPAC name of tert-butyl N-[[5-(4-methoxy-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-methoxy-3-pyridinyl)furan-2-yl]methanamine);hydrochloride (CID 158266590) is tert-butyl N-[[5-(4-methoxy-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-methoxy-3-pyridinyl)furan-2-yl]methanamine);hydrochloride.

What is the SMILES notation for tert-butyl N-[[5-(4-methoxy-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-methoxy-3-pyridinyl)furan-2-yl]methanamine);hydrochloride?

The canonical SMILES for tert-butyl N-[[5-(4-methoxy-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-methoxy-3-pyridinyl)furan-2-yl]methanamine);hydrochloride is CCOCC.COc1ccncc1-c1ccc(CN)o1.COc1ccncc1-c1ccc(CN)o1.COc1ccncc1-c1ccc(CNC(=O)OC(C)(C)C)o1.Cl.ClCCl.

What is the InChIKey of tert-butyl N-[[5-(4-methoxy-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-methoxy-3-pyridinyl)furan-2-yl]methanamine);hydrochloride?

The InChIKey is UHYKQXMVAXZMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4.2C11H12N2O2.C4H10O.CH2Cl2.ClH/c1-16(2,3)22-15(19)18-9-11-5-6-14(21-11)12-10-17-8-7-13(12)20-4;2*1-14-10-4-5-13-7-9(10)11-3-2-8(6-12)15-11;1-3-5-4-2;2-1-3;/h5-8,10H,9H2,1-4H3,(H,18,19);2*2-5,7H,6,12H2,1H3;3-4H2,1-2H3;1H2;1H.

What are the key properties of tert-butyl N-[[5-(4-methoxy-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-methoxy-3-pyridinyl)furan-2-yl]methanamine);hydrochloride?

tert-butyl N-[[5-(4-methoxy-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-methoxy-3-pyridinyl)furan-2-yl]methanamine);hydrochloride has a molecular weight of 908.32 g/mol, XLogP of 9.88, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[5-(4-methoxy-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-methoxy-3-pyridinyl)furan-2-yl]methanamine);hydrochloride is sourced from PubChem (CID 158266590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).