3-methyl-N-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide

C38H50N8O4 — CID 70689423

IUPAC3-methyl-N-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide
SMILESCc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCOCCOCCNC(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12
InChIInChI=1S/C38H50N8O4/c1-27-33(29-9-5-7-11-31(29)41-35(27)45-19-15-43(3)16-20-45)37(47)39-13-23-49-25-26-50-24-14-40-38(48)34-28(2)36(46-21-17-44(4)18-22-46)42-32-12-8-6-10-30(32)34/h5-12H,13-26H2,1-4H3,(H,39,47)(H,40,48)
InChIKeyDGHBTCQWEPIPBD-UHFFFAOYSA-N
MW682.87 g/mol
LogP3.10
Rot. Bonds13

About 3-methyl-N-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide

3-methyl-N-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide (PubChem CID 70689423) has the molecular formula C38H50N8O4 and a molecular weight of 682.87 g/mol. Its IUPAC name is 3-methyl-N-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide
PubChem CID70689423
Molecular FormulaC38H50N8O4
Molecular Weight682.87 g/mol
Exact Mass682.40
IUPAC Name3-methyl-N-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide
SMILESCc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCOCCOCCNC(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12
InChIInChI=1S/C38H50N8O4/c1-27-33(29-9-5-7-11-31(29)41-35(27)45-19-15-43(3)16-20-45)37(47)39-13-23-49-25-26-50-24-14-40-38(48)34-28(2)36(46-21-17-44(4)18-22-46)42-32-12-8-6-10-30(32)34/h5-12H,13-26H2,1-4H3,(H,39,47)(H,40,48)
InChIKeyDGHBTCQWEPIPBD-UHFFFAOYSA-N
XLogP3.10
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.87
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 3-methyl-N-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide?
The IUPAC name of 3-methyl-N-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide (CID 70689423) is 3-methyl-N-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide.
What is the SMILES notation for 3-methyl-N-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide?
The canonical SMILES for 3-methyl-N-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide is Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCOCCOCCNC(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12.
What is the InChIKey of 3-methyl-N-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide?
The InChIKey is DGHBTCQWEPIPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N8O4/c1-27-33(29-9-5-7-11-31(29)41-35(27)45-19-15-43(3)16-20-45)37(47)39-13-23-49-25-26-50-24-14-40-38(48)34-28(2)36(46-21-17-44(4)18-22-46)42-32-12-8-6-10-30(32)34/h5-12H,13-26H2,1-4H3,(H,39,47)(H,40,48).
What are the key properties of 3-methyl-N-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide?
3-methyl-N-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide has a molecular weight of 682.87 g/mol, XLogP of 3.10, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide is sourced from PubChem (CID 70689423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).