3-methyl-N-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide

C39H52N8O2 — CID 53475399

IUPAC3-methyl-N-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide
SMILESCc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCNC(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12
InChIInChI=1S/C39H52N8O2/c1-28-34(30-14-8-10-16-32(30)42-36(28)46-24-20-44(3)21-25-46)38(48)40-18-12-6-5-7-13-19-41-39(49)35-29(2)37(47-26-22-45(4)23-27-47)43-33-17-11-9-15-31(33)35/h8-11,14-17H,5-7,12-13,18-27H2,1-4H3,(H,40,48)(H,41,49)
InChIKeyQDDFYHFHWWVLRP-UHFFFAOYSA-N
MW664.90 g/mol
LogP5.01
Rot. Bonds12

About 3-methyl-N-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide

3-methyl-N-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide (PubChem CID 53475399) has the molecular formula C39H52N8O2 and a molecular weight of 664.90 g/mol. Its IUPAC name is 3-methyl-N-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide
PubChem CID53475399
Molecular FormulaC39H52N8O2
Molecular Weight664.90 g/mol
Exact Mass664.42
IUPAC Name3-methyl-N-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide
SMILESCc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCNC(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12
InChIInChI=1S/C39H52N8O2/c1-28-34(30-14-8-10-16-32(30)42-36(28)46-24-20-44(3)21-25-46)38(48)40-18-12-6-5-7-13-19-41-39(49)35-29(2)37(47-26-22-45(4)23-27-47)43-33-17-11-9-15-31(33)35/h8-11,14-17H,5-7,12-13,18-27H2,1-4H3,(H,40,48)(H,41,49)
InChIKeyQDDFYHFHWWVLRP-UHFFFAOYSA-N
XLogP5.01
TPSA96.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.90
LogP ≤ 55.01
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-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide?
The IUPAC name of 3-methyl-N-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide (CID 53475399) is 3-methyl-N-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide.
What is the SMILES notation for 3-methyl-N-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide?
The canonical SMILES for 3-methyl-N-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide is Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCNC(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12.
What is the InChIKey of 3-methyl-N-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide?
The InChIKey is QDDFYHFHWWVLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N8O2/c1-28-34(30-14-8-10-16-32(30)42-36(28)46-24-20-44(3)21-25-46)38(48)40-18-12-6-5-7-13-19-41-39(49)35-29(2)37(47-26-22-45(4)23-27-47)43-33-17-11-9-15-31(33)35/h8-11,14-17H,5-7,12-13,18-27H2,1-4H3,(H,40,48)(H,41,49).
What are the key properties of 3-methyl-N-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide?
3-methyl-N-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide has a molecular weight of 664.90 g/mol, XLogP of 5.01, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[7-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]heptyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide is sourced from PubChem (CID 53475399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).