2-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptylcarbamoylamino]acetic acid

C26H38N6O4 — CID 44623400

IUPAC2-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptylcarbamoylamino]acetic acid
SMILESCc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCNC(=O)NC[13C](=O)O
InChIInChI=1S/C26H38N6O4/c1-19-23(20-10-6-7-11-21(20)30-24(19)32-16-14-31(2)15-17-32)25(35)27-12-8-4-3-5-9-13-28-26(36)29-18-22(33)34/h6-7,10-11H,3-5,8-9,12-18H2,1-2H3,(H,27,35)(H,33,34)(H2,28,29,36)/i22+1
InChIKeyWAXMULZSNYUPJB-ZVDSADNZSA-N
MW499.62 g/mol
LogP2.36
Rot. Bonds12

About 2-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptylcarbamoylamino]acetic acid

2-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptylcarbamoylamino]acetic acid (PubChem CID 44623400) has the molecular formula C26H38N6O4 and a molecular weight of 499.62 g/mol. Its IUPAC name is 2-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptylcarbamoylamino]acetic acid.

Molecular Properties

Compound Name2-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptylcarbamoylamino]acetic acid
PubChem CID44623400
Molecular FormulaC26H38N6O4
Molecular Weight499.62 g/mol
Exact Mass499.30
IUPAC Name2-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptylcarbamoylamino]acetic acid
SMILESCc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCNC(=O)NC[13C](=O)O
InChIInChI=1S/C26H38N6O4/c1-19-23(20-10-6-7-11-21(20)30-24(19)32-16-14-31(2)15-17-32)25(35)27-12-8-4-3-5-9-13-28-26(36)29-18-22(33)34/h6-7,10-11H,3-5,8-9,12-18H2,1-2H3,(H,27,35)(H,33,34)(H2,28,29,36)/i22+1
InChIKeyWAXMULZSNYUPJB-ZVDSADNZSA-N
XLogP2.36
TPSA126.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 52.36
H-Bond Donors ≤ 54
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 2-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptylcarbamoylamino]acetic acid?
The IUPAC name of 2-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptylcarbamoylamino]acetic acid (CID 44623400) is 2-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptylcarbamoylamino]acetic acid.
What is the SMILES notation for 2-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptylcarbamoylamino]acetic acid?
The canonical SMILES for 2-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptylcarbamoylamino]acetic acid is Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCNC(=O)NC[13C](=O)O.
What is the InChIKey of 2-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptylcarbamoylamino]acetic acid?
The InChIKey is WAXMULZSNYUPJB-ZVDSADNZSA-N. The full InChI is InChI=1S/C26H38N6O4/c1-19-23(20-10-6-7-11-21(20)30-24(19)32-16-14-31(2)15-17-32)25(35)27-12-8-4-3-5-9-13-28-26(36)29-18-22(33)34/h6-7,10-11H,3-5,8-9,12-18H2,1-2H3,(H,27,35)(H,33,34)(H2,28,29,36)/i22+1.
What are the key properties of 2-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptylcarbamoylamino]acetic acid?
2-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptylcarbamoylamino]acetic acid has a molecular weight of 499.62 g/mol, XLogP of 2.36, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptylcarbamoylamino]acetic acid is sourced from PubChem (CID 44623400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).