4-methyl-7-[3-(4-methylpiperazin-1-yl)propyl]-3-(octan-4-ylideneamino)quinolin-2-amine

C26H41N5 — CID 177002721

IUPAC4-methyl-7-[3-(4-methylpiperazin-1-yl)propyl]-3-(octan-4-ylideneamino)quinolin-2-amine
SMILESCCCC/C(CCC)=N/c1c(N)nc2cc(CCCN3CCN(C)CC3)ccc2c1C
InChIInChI=1S/C26H41N5/c1-5-7-11-22(9-6-2)28-25-20(3)23-13-12-21(19-24(23)29-26(25)27)10-8-14-31-17-15-30(4)16-18-31/h12-13,19H,5-11,14-18H2,1-4H3,(H2,27,29)/b28-22+
InChIKeySXMUMEURWOWEIE-XAYXJRQQSA-N
MW423.65 g/mol
LogP5.37
Rot. Bonds10

About 4-methyl-7-[3-(4-methylpiperazin-1-yl)propyl]-3-(octan-4-ylideneamino)quinolin-2-amine

4-methyl-7-[3-(4-methylpiperazin-1-yl)propyl]-3-(octan-4-ylideneamino)quinolin-2-amine (PubChem CID 177002721) has the molecular formula C26H41N5 and a molecular weight of 423.65 g/mol. Its IUPAC name is 4-methyl-7-[3-(4-methylpiperazin-1-yl)propyl]-3-(octan-4-ylideneamino)quinolin-2-amine.

Molecular Properties

Compound Name4-methyl-7-[3-(4-methylpiperazin-1-yl)propyl]-3-(octan-4-ylideneamino)quinolin-2-amine
PubChem CID177002721
Molecular FormulaC26H41N5
Molecular Weight423.65 g/mol
Exact Mass423.34
IUPAC Name4-methyl-7-[3-(4-methylpiperazin-1-yl)propyl]-3-(octan-4-ylideneamino)quinolin-2-amine
SMILESCCCC/C(CCC)=N/c1c(N)nc2cc(CCCN3CCN(C)CC3)ccc2c1C
InChIInChI=1S/C26H41N5/c1-5-7-11-22(9-6-2)28-25-20(3)23-13-12-21(19-24(23)29-26(25)27)10-8-14-31-17-15-30(4)16-18-31/h12-13,19H,5-11,14-18H2,1-4H3,(H2,27,29)/b28-22+
InChIKeySXMUMEURWOWEIE-XAYXJRQQSA-N
XLogP5.37
TPSA57.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.65
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[3-(4-methylpiperazin-1-yl)propyl]-3-(octan-4-ylideneamino)quinolin-2-amine?
The IUPAC name of 4-methyl-7-[3-(4-methylpiperazin-1-yl)propyl]-3-(octan-4-ylideneamino)quinolin-2-amine (CID 177002721) is 4-methyl-7-[3-(4-methylpiperazin-1-yl)propyl]-3-(octan-4-ylideneamino)quinolin-2-amine.
What is the SMILES notation for 4-methyl-7-[3-(4-methylpiperazin-1-yl)propyl]-3-(octan-4-ylideneamino)quinolin-2-amine?
The canonical SMILES for 4-methyl-7-[3-(4-methylpiperazin-1-yl)propyl]-3-(octan-4-ylideneamino)quinolin-2-amine is CCCC/C(CCC)=N/c1c(N)nc2cc(CCCN3CCN(C)CC3)ccc2c1C.
What is the InChIKey of 4-methyl-7-[3-(4-methylpiperazin-1-yl)propyl]-3-(octan-4-ylideneamino)quinolin-2-amine?
The InChIKey is SXMUMEURWOWEIE-XAYXJRQQSA-N. The full InChI is InChI=1S/C26H41N5/c1-5-7-11-22(9-6-2)28-25-20(3)23-13-12-21(19-24(23)29-26(25)27)10-8-14-31-17-15-30(4)16-18-31/h12-13,19H,5-11,14-18H2,1-4H3,(H2,27,29)/b28-22+.
What are the key properties of 4-methyl-7-[3-(4-methylpiperazin-1-yl)propyl]-3-(octan-4-ylideneamino)quinolin-2-amine?
4-methyl-7-[3-(4-methylpiperazin-1-yl)propyl]-3-(octan-4-ylideneamino)quinolin-2-amine has a molecular weight of 423.65 g/mol, XLogP of 5.37, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[3-(4-methylpiperazin-1-yl)propyl]-3-(octan-4-ylideneamino)quinolin-2-amine is sourced from PubChem (CID 177002721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).