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

IUPACtert-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
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2cnccc2-c2cccnc2)o1.CCOCC.Cl.ClCCl.NCc1ccc(-c2cnccc2-c2cccnc2)o1.NCc1ccc(-c2cnccc2-c2cccnc2)o1
InChIInChI=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
InChIKeyZALDQZDOBOVQBU-UHFFFAOYSA-N
MW1049.50 g/mol
LogP13.04
Rot. Bonds12

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 Nametert-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 CID158360517
Molecular FormulaC55H60Cl3N9O6
Molecular Weight1049.50 g/mol
Exact Mass1047.37
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2cnccc2-c2cccnc2)o1.CCOCC.Cl.ClCCl.NCc1ccc(-c2cnccc2-c2cccnc2)o1.NCc1ccc(-c2cnccc2-c2cccnc2)o1
InChIInChI=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
InChIKeyZALDQZDOBOVQBU-UHFFFAOYSA-N
XLogP13.04
TPSA216.36 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.50
LogP ≤ 513.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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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).