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

C₅₅H₆₀Cl₃N₉O₆ — CID 158360517

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

Tert-butyl N-[[5-(4-pyridin-3-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-pyridin-3-yl-3-pyridinyl)furan-2-yl]methanamine);hydrochloride (PubChem CID 158360517) has the molecular formula C₅₅H₆₀Cl₃N₉O₆ and a molecular weight of 1049.50 g/mol. Its IUPAC name is tert-butyl N-[[5-(4-pyridin-3-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-pyridin-3-yl-3-pyridinyl)furan-2-yl]methanamine);hydrochloride.

Molecular Properties

• Compound Name: Tert-butyl N-[[5-(4-pyridin-3-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-pyridin-3-yl-3-pyridinyl)furan-2-yl]methanamine);hydrochloride
• PubChem CID: 158360517
• Molecular Formula: C₅₅H₆₀Cl₃N₉O₆
• Molecular Weight: 1049.50 g/mol
• Exact Mass: 1047.37
• IUPAC Name: tert-butyl N-[[5-(4-pyridin-3-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-pyridin-3-yl-3-pyridinyl)furan-2-yl]methanamine);hydrochloride
• SMILES: CC(C)(C)OC(=O)NCc1ccc(-c2cnccc2-c2cccnc2)o1.CCOCC.Cl.ClCCl.NCc1ccc(-c2cnccc2-c2cccnc2)o1.NCc1ccc(-c2cnccc2-c2cccnc2)o1
• InChI: InChI=1S/C20H21N3O3.2C15H13N3O.C4H10O.CH2Cl2.ClH/c1-20(2,3)26-19(24)23-12-15-6-7-18(25-15)17-13-22-10-8-16(17)14-5-4-9-21-11-14;2*16-8-12-3-4-15(19-12)14-10-18-7-5-13(14)11-2-1-6-17-9-11;1-3-5-4-2;2-1-3;/h4-11,13H,12H2,1-3H3,(H,23,24);2*1-7,9-10H,8,16H2;3-4H2,1-2H3;1H2;1H
• InChIKey: ZALDQZDOBOVQBU-UHFFFAOYSA-N
• XLogP: 13.04
• TPSA: 216.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.50
LogP ≤ 5	13.04
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-pyridin-3-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-pyridin-3-yl-3-pyridinyl)furan-2-yl]methanamine);hydrochloride?

The IUPAC name of Tert-butyl N-[[5-(4-pyridin-3-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-pyridin-3-yl-3-pyridinyl)furan-2-yl]methanamine);hydrochloride (CID 158360517) is tert-butyl N-[[5-(4-pyridin-3-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-pyridin-3-yl-3-pyridinyl)furan-2-yl]methanamine);hydrochloride.

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

The canonical SMILES for Tert-butyl N-[[5-(4-pyridin-3-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-pyridin-3-yl-3-pyridinyl)furan-2-yl]methanamine);hydrochloride is CC(C)(C)OC(=O)NCc1ccc(-c2cnccc2-c2cccnc2)o1.CCOCC.Cl.ClCCl.NCc1ccc(-c2cnccc2-c2cccnc2)o1.NCc1ccc(-c2cnccc2-c2cccnc2)o1.

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

The InChIKey is ZALDQZDOBOVQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3.2C15H13N3O.C4H10O.CH2Cl2.ClH/c1-20(2,3)26-19(24)23-12-15-6-7-18(25-15)17-13-22-10-8-16(17)14-5-4-9-21-11-14;2*16-8-12-3-4-15(19-12)14-10-18-7-5-13(14)11-2-1-6-17-9-11;1-3-5-4-2;2-1-3;/h4-11,13H,12H2,1-3H3,(H,23,24);2*1-7,9-10H,8,16H2;3-4H2,1-2H3;1H2;1H.

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

Tert-butyl N-[[5-(4-pyridin-3-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-pyridin-3-yl-3-pyridinyl)furan-2-yl]methanamine);hydrochloride has a molecular weight of 1049.50 g/mol, XLogP of 13.04, 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-pyridin-3-yl-3-pyridinyl)furan-2-yl]methyl]carbamate;dichloromethane;ethoxyethane;bis([5-(4-pyridin-3-yl-3-pyridinyl)furan-2-yl]methanamine);hydrochloride is sourced from PubChem (CID 158360517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158360517 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.