3-methyl-N-[6-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]hexyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide

C38H50N8O2 — CID 70687357

IUPAC3-methyl-N-[6-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]hexyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide
SMILESCc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCNC(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12
InChIInChI=1S/C38H50N8O2/c1-27-33(29-13-7-9-15-31(29)41-35(27)45-23-19-43(3)20-24-45)37(47)39-17-11-5-6-12-18-40-38(48)34-28(2)36(46-25-21-44(4)22-26-46)42-32-16-10-8-14-30(32)34/h7-10,13-16H,5-6,11-12,17-26H2,1-4H3,(H,39,47)(H,40,48)
InChIKeyKSCRMMICZJKBQC-UHFFFAOYSA-N
MW650.87 g/mol
LogP4.62
Rot. Bonds11

About 3-methyl-N-[6-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]hexyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide

3-methyl-N-[6-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]hexyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide (PubChem CID 70687357) has the molecular formula C38H50N8O2 and a molecular weight of 650.87 g/mol. Its IUPAC name is 3-methyl-N-[6-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]hexyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[6-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]hexyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide
PubChem CID70687357
Molecular FormulaC38H50N8O2
Molecular Weight650.87 g/mol
Exact Mass650.41
IUPAC Name3-methyl-N-[6-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]hexyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide
SMILESCc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCNC(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12
InChIInChI=1S/C38H50N8O2/c1-27-33(29-13-7-9-15-31(29)41-35(27)45-23-19-43(3)20-24-45)37(47)39-17-11-5-6-12-18-40-38(48)34-28(2)36(46-25-21-44(4)22-26-46)42-32-16-10-8-14-30(32)34/h7-10,13-16H,5-6,11-12,17-26H2,1-4H3,(H,39,47)(H,40,48)
InChIKeyKSCRMMICZJKBQC-UHFFFAOYSA-N
XLogP4.62
TPSA96.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.87
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[6-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]hexyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide?
The IUPAC name of 3-methyl-N-[6-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]hexyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide (CID 70687357) is 3-methyl-N-[6-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]hexyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide.
What is the SMILES notation for 3-methyl-N-[6-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]hexyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide?
The canonical SMILES for 3-methyl-N-[6-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]hexyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide is Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCNC(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12.
What is the InChIKey of 3-methyl-N-[6-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]hexyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide?
The InChIKey is KSCRMMICZJKBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N8O2/c1-27-33(29-13-7-9-15-31(29)41-35(27)45-23-19-43(3)20-24-45)37(47)39-17-11-5-6-12-18-40-38(48)34-28(2)36(46-25-21-44(4)22-26-46)42-32-16-10-8-14-30(32)34/h7-10,13-16H,5-6,11-12,17-26H2,1-4H3,(H,39,47)(H,40,48).
What are the key properties of 3-methyl-N-[6-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]hexyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide?
3-methyl-N-[6-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]hexyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide has a molecular weight of 650.87 g/mol, XLogP of 4.62, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[6-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]hexyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide is sourced from PubChem (CID 70687357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).