3-methyl-1-N-[2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinolin-4-yl]butane-1,3-diamine

C23H32N6 — CID 175736454

IUPAC3-methyl-1-N-[2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinolin-4-yl]butane-1,3-diamine
SMILESCN1CCC(n2cc(-c3cc(NCCC(C)(C)N)c4ccccc4n3)cn2)CC1
InChIInChI=1S/C23H32N6/c1-23(2,24)10-11-25-22-14-21(27-20-7-5-4-6-19(20)22)17-15-26-29(16-17)18-8-12-28(3)13-9-18/h4-7,14-16,18H,8-13,24H2,1-3H3,(H,25,27)
InChIKeyHGGLAUFAVCFPPH-UHFFFAOYSA-N
MW392.55 g/mol
LogP3.90
Rot. Bonds6

About 3-methyl-1-N-[2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinolin-4-yl]butane-1,3-diamine

3-methyl-1-N-[2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinolin-4-yl]butane-1,3-diamine (PubChem CID 175736454) has the molecular formula C23H32N6 and a molecular weight of 392.55 g/mol. Its IUPAC name is 3-methyl-1-N-[2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinolin-4-yl]butane-1,3-diamine.

Molecular Properties

Compound Name3-methyl-1-N-[2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinolin-4-yl]butane-1,3-diamine
PubChem CID175736454
Molecular FormulaC23H32N6
Molecular Weight392.55 g/mol
Exact Mass392.27
IUPAC Name3-methyl-1-N-[2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinolin-4-yl]butane-1,3-diamine
SMILESCN1CCC(n2cc(-c3cc(NCCC(C)(C)N)c4ccccc4n3)cn2)CC1
InChIInChI=1S/C23H32N6/c1-23(2,24)10-11-25-22-14-21(27-20-7-5-4-6-19(20)22)17-15-26-29(16-17)18-8-12-28(3)13-9-18/h4-7,14-16,18H,8-13,24H2,1-3H3,(H,25,27)
InChIKeyHGGLAUFAVCFPPH-UHFFFAOYSA-N
XLogP3.90
TPSA72.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-N-[2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinolin-4-yl]butane-1,3-diamine?
The IUPAC name of 3-methyl-1-N-[2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinolin-4-yl]butane-1,3-diamine (CID 175736454) is 3-methyl-1-N-[2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinolin-4-yl]butane-1,3-diamine.
What is the SMILES notation for 3-methyl-1-N-[2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinolin-4-yl]butane-1,3-diamine?
The canonical SMILES for 3-methyl-1-N-[2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinolin-4-yl]butane-1,3-diamine is CN1CCC(n2cc(-c3cc(NCCC(C)(C)N)c4ccccc4n3)cn2)CC1.
What is the InChIKey of 3-methyl-1-N-[2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinolin-4-yl]butane-1,3-diamine?
The InChIKey is HGGLAUFAVCFPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6/c1-23(2,24)10-11-25-22-14-21(27-20-7-5-4-6-19(20)22)17-15-26-29(16-17)18-8-12-28(3)13-9-18/h4-7,14-16,18H,8-13,24H2,1-3H3,(H,25,27).
What are the key properties of 3-methyl-1-N-[2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinolin-4-yl]butane-1,3-diamine?
3-methyl-1-N-[2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinolin-4-yl]butane-1,3-diamine has a molecular weight of 392.55 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-N-[2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinolin-4-yl]butane-1,3-diamine is sourced from PubChem (CID 175736454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).