7-chloro-N-[3-[4-[3-[(4-methoxyphenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine

C27H36ClN5O — CID 11113632

IUPAC7-chloro-N-[3-[4-[3-[(4-methoxyphenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine
SMILESCOc1ccc(CNCCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)cc1
InChIInChI=1S/C27H36ClN5O/c1-34-24-7-4-22(5-8-24)21-29-11-2-14-32-16-18-33(19-17-32)15-3-12-30-26-10-13-31-27-20-23(28)6-9-25(26)27/h4-10,13,20,29H,2-3,11-12,14-19,21H2,1H3,(H,30,31)
InChIKeyRTYBEMRAXWNHLF-UHFFFAOYSA-N
MW482.07 g/mol
LogP4.50
Rot. Bonds12

About 7-chloro-N-[3-[4-[3-[(4-methoxyphenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine

7-chloro-N-[3-[4-[3-[(4-methoxyphenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine (PubChem CID 11113632) has the molecular formula C27H36ClN5O and a molecular weight of 482.07 g/mol. Its IUPAC name is 7-chloro-N-[3-[4-[3-[(4-methoxyphenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[3-[4-[3-[(4-methoxyphenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine
PubChem CID11113632
Molecular FormulaC27H36ClN5O
Molecular Weight482.07 g/mol
Exact Mass481.26
IUPAC Name7-chloro-N-[3-[4-[3-[(4-methoxyphenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine
SMILESCOc1ccc(CNCCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)cc1
InChIInChI=1S/C27H36ClN5O/c1-34-24-7-4-22(5-8-24)21-29-11-2-14-32-16-18-33(19-17-32)15-3-12-30-26-10-13-31-27-20-23(28)6-9-25(26)27/h4-10,13,20,29H,2-3,11-12,14-19,21H2,1H3,(H,30,31)
InChIKeyRTYBEMRAXWNHLF-UHFFFAOYSA-N
XLogP4.50
TPSA52.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.07
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 7-chloro-N-[3-[4-[3-[(4-methoxyphenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[3-[4-[3-[(4-methoxyphenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine (CID 11113632) is 7-chloro-N-[3-[4-[3-[(4-methoxyphenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[3-[4-[3-[(4-methoxyphenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[3-[4-[3-[(4-methoxyphenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine is COc1ccc(CNCCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)cc1.
What is the InChIKey of 7-chloro-N-[3-[4-[3-[(4-methoxyphenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine?
The InChIKey is RTYBEMRAXWNHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN5O/c1-34-24-7-4-22(5-8-24)21-29-11-2-14-32-16-18-33(19-17-32)15-3-12-30-26-10-13-31-27-20-23(28)6-9-25(26)27/h4-10,13,20,29H,2-3,11-12,14-19,21H2,1H3,(H,30,31).
What are the key properties of 7-chloro-N-[3-[4-[3-[(4-methoxyphenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine?
7-chloro-N-[3-[4-[3-[(4-methoxyphenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine has a molecular weight of 482.07 g/mol, XLogP of 4.50, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[3-[4-[3-[(4-methoxyphenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine is sourced from PubChem (CID 11113632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).