N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine

C23H35BN4O2 — CID 90387956

IUPACN-[3-(4-methylpiperazin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine
SMILESCN1CCN(CCCNc2cc(B3OC(C)(C)C(C)(C)O3)c3ccccc3n2)CC1
InChIInChI=1S/C23H35BN4O2/c1-22(2)23(3,4)30-24(29-22)19-17-21(26-20-10-7-6-9-18(19)20)25-11-8-12-28-15-13-27(5)14-16-28/h6-7,9-10,17H,8,11-16H2,1-5H3,(H,25,26)
InChIKeyTYPWZGAAFJVCAV-UHFFFAOYSA-N
MW410.37 g/mol
LogP2.58
Rot. Bonds6

About N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine

N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine (PubChem CID 90387956) has the molecular formula C23H35BN4O2 and a molecular weight of 410.37 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine
PubChem CID90387956
Molecular FormulaC23H35BN4O2
Molecular Weight410.37 g/mol
Exact Mass410.29
IUPAC NameN-[3-(4-methylpiperazin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine
SMILESCN1CCN(CCCNc2cc(B3OC(C)(C)C(C)(C)O3)c3ccccc3n2)CC1
InChIInChI=1S/C23H35BN4O2/c1-22(2)23(3,4)30-24(29-22)19-17-21(26-20-10-7-6-9-18(19)20)25-11-8-12-28-15-13-27(5)14-16-28/h6-7,9-10,17H,8,11-16H2,1-5H3,(H,25,26)
InChIKeyTYPWZGAAFJVCAV-UHFFFAOYSA-N
XLogP2.58
TPSA49.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine (CID 90387956) is N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine is CN1CCN(CCCNc2cc(B3OC(C)(C)C(C)(C)O3)c3ccccc3n2)CC1.
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine?
The InChIKey is TYPWZGAAFJVCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35BN4O2/c1-22(2)23(3,4)30-24(29-22)19-17-21(26-20-10-7-6-9-18(19)20)25-11-8-12-28-15-13-27(5)14-16-28/h6-7,9-10,17H,8,11-16H2,1-5H3,(H,25,26).
What are the key properties of N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine?
N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine has a molecular weight of 410.37 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine is sourced from PubChem (CID 90387956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).