N-(furan-2-ylmethyl)-N'-(7-naphthalen-1-ylquinolin-4-yl)propane-1,3-diamine;hydrochloride

C27H26ClN3O — CID 56595287

IUPACN-(furan-2-ylmethyl)-N'-(7-naphthalen-1-ylquinolin-4-yl)propane-1,3-diamine;hydrochloride
SMILESCl.c1coc(CNCCCNc2ccnc3cc(-c4cccc5ccccc45)ccc23)c1
InChIInChI=1S/C27H25N3O.ClH/c1-2-9-23-20(6-1)7-3-10-24(23)21-11-12-25-26(13-16-30-27(25)18-21)29-15-5-14-28-19-22-8-4-17-31-22;/h1-4,6-13,16-18,28H,5,14-15,19H2,(H,29,30);1H
InChIKeyVLGMWZUBQUAHNW-UHFFFAOYSA-N
MW443.98 g/mol
LogP6.66
Rot. Bonds8

About N-(furan-2-ylmethyl)-N'-(7-naphthalen-1-ylquinolin-4-yl)propane-1,3-diamine;hydrochloride

N-(furan-2-ylmethyl)-N'-(7-naphthalen-1-ylquinolin-4-yl)propane-1,3-diamine;hydrochloride (PubChem CID 56595287) has the molecular formula C27H26ClN3O and a molecular weight of 443.98 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-N'-(7-naphthalen-1-ylquinolin-4-yl)propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-N'-(7-naphthalen-1-ylquinolin-4-yl)propane-1,3-diamine;hydrochloride
PubChem CID56595287
Molecular FormulaC27H26ClN3O
Molecular Weight443.98 g/mol
Exact Mass443.18
IUPAC NameN-(furan-2-ylmethyl)-N'-(7-naphthalen-1-ylquinolin-4-yl)propane-1,3-diamine;hydrochloride
SMILESCl.c1coc(CNCCCNc2ccnc3cc(-c4cccc5ccccc45)ccc23)c1
InChIInChI=1S/C27H25N3O.ClH/c1-2-9-23-20(6-1)7-3-10-24(23)21-11-12-25-26(13-16-30-27(25)18-21)29-15-5-14-28-19-22-8-4-17-31-22;/h1-4,6-13,16-18,28H,5,14-15,19H2,(H,29,30);1H
InChIKeyVLGMWZUBQUAHNW-UHFFFAOYSA-N
XLogP6.66
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.98
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-N'-(7-naphthalen-1-ylquinolin-4-yl)propane-1,3-diamine;hydrochloride?
The IUPAC name of N-(furan-2-ylmethyl)-N'-(7-naphthalen-1-ylquinolin-4-yl)propane-1,3-diamine;hydrochloride (CID 56595287) is N-(furan-2-ylmethyl)-N'-(7-naphthalen-1-ylquinolin-4-yl)propane-1,3-diamine;hydrochloride.
What is the SMILES notation for N-(furan-2-ylmethyl)-N'-(7-naphthalen-1-ylquinolin-4-yl)propane-1,3-diamine;hydrochloride?
The canonical SMILES for N-(furan-2-ylmethyl)-N'-(7-naphthalen-1-ylquinolin-4-yl)propane-1,3-diamine;hydrochloride is Cl.c1coc(CNCCCNc2ccnc3cc(-c4cccc5ccccc45)ccc23)c1.
What is the InChIKey of N-(furan-2-ylmethyl)-N'-(7-naphthalen-1-ylquinolin-4-yl)propane-1,3-diamine;hydrochloride?
The InChIKey is VLGMWZUBQUAHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O.ClH/c1-2-9-23-20(6-1)7-3-10-24(23)21-11-12-25-26(13-16-30-27(25)18-21)29-15-5-14-28-19-22-8-4-17-31-22;/h1-4,6-13,16-18,28H,5,14-15,19H2,(H,29,30);1H.
What are the key properties of N-(furan-2-ylmethyl)-N'-(7-naphthalen-1-ylquinolin-4-yl)propane-1,3-diamine;hydrochloride?
N-(furan-2-ylmethyl)-N'-(7-naphthalen-1-ylquinolin-4-yl)propane-1,3-diamine;hydrochloride has a molecular weight of 443.98 g/mol, XLogP of 6.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-N'-(7-naphthalen-1-ylquinolin-4-yl)propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 56595287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).