N-[5-(5,7-dimethoxy-1-methyl-4-oxoquinolin-2-yl)-2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-3-pyridin-3-ylpropanamide

C34H41N5O5 — CID 44571405

IUPACN-[5-(5,7-dimethoxy-1-methyl-4-oxoquinolin-2-yl)-2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-3-pyridin-3-ylpropanamide
SMILESCOc1cc(OC)c2c(=O)cc(-c3ccc(OCCCN4CCN(C)CC4)c(NC(=O)CCc4cccnc4)c3)n(C)c2c1
InChIInChI=1S/C34H41N5O5/c1-37-14-16-39(17-15-37)13-6-18-44-31-10-9-25(19-27(31)36-33(41)11-8-24-7-5-12-35-23-24)28-22-30(40)34-29(38(28)2)20-26(42-3)21-32(34)43-4/h5,7,9-10,12,19-23H,6,8,11,13-18H2,1-4H3,(H,36,41)
InChIKeySBUSODVAHPELIM-UHFFFAOYSA-N
MW599.73 g/mol
LogP4.21
Rot. Bonds12

About N-[5-(5,7-dimethoxy-1-methyl-4-oxoquinolin-2-yl)-2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-3-pyridin-3-ylpropanamide

N-[5-(5,7-dimethoxy-1-methyl-4-oxoquinolin-2-yl)-2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-3-pyridin-3-ylpropanamide (PubChem CID 44571405) has the molecular formula C34H41N5O5 and a molecular weight of 599.73 g/mol. Its IUPAC name is N-[5-(5,7-dimethoxy-1-methyl-4-oxoquinolin-2-yl)-2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-3-pyridin-3-ylpropanamide.

Molecular Properties

Compound NameN-[5-(5,7-dimethoxy-1-methyl-4-oxoquinolin-2-yl)-2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-3-pyridin-3-ylpropanamide
PubChem CID44571405
Molecular FormulaC34H41N5O5
Molecular Weight599.73 g/mol
Exact Mass599.31
IUPAC NameN-[5-(5,7-dimethoxy-1-methyl-4-oxoquinolin-2-yl)-2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-3-pyridin-3-ylpropanamide
SMILESCOc1cc(OC)c2c(=O)cc(-c3ccc(OCCCN4CCN(C)CC4)c(NC(=O)CCc4cccnc4)c3)n(C)c2c1
InChIInChI=1S/C34H41N5O5/c1-37-14-16-39(17-15-37)13-6-18-44-31-10-9-25(19-27(31)36-33(41)11-8-24-7-5-12-35-23-24)28-22-30(40)34-29(38(28)2)20-26(42-3)21-32(34)43-4/h5,7,9-10,12,19-23H,6,8,11,13-18H2,1-4H3,(H,36,41)
InChIKeySBUSODVAHPELIM-UHFFFAOYSA-N
XLogP4.21
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.73
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 N-[5-(5,7-dimethoxy-1-methyl-4-oxoquinolin-2-yl)-2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-3-pyridin-3-ylpropanamide?
The IUPAC name of N-[5-(5,7-dimethoxy-1-methyl-4-oxoquinolin-2-yl)-2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-3-pyridin-3-ylpropanamide (CID 44571405) is N-[5-(5,7-dimethoxy-1-methyl-4-oxoquinolin-2-yl)-2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-3-pyridin-3-ylpropanamide.
What is the SMILES notation for N-[5-(5,7-dimethoxy-1-methyl-4-oxoquinolin-2-yl)-2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-3-pyridin-3-ylpropanamide?
The canonical SMILES for N-[5-(5,7-dimethoxy-1-methyl-4-oxoquinolin-2-yl)-2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-3-pyridin-3-ylpropanamide is COc1cc(OC)c2c(=O)cc(-c3ccc(OCCCN4CCN(C)CC4)c(NC(=O)CCc4cccnc4)c3)n(C)c2c1.
What is the InChIKey of N-[5-(5,7-dimethoxy-1-methyl-4-oxoquinolin-2-yl)-2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-3-pyridin-3-ylpropanamide?
The InChIKey is SBUSODVAHPELIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O5/c1-37-14-16-39(17-15-37)13-6-18-44-31-10-9-25(19-27(31)36-33(41)11-8-24-7-5-12-35-23-24)28-22-30(40)34-29(38(28)2)20-26(42-3)21-32(34)43-4/h5,7,9-10,12,19-23H,6,8,11,13-18H2,1-4H3,(H,36,41).
What are the key properties of N-[5-(5,7-dimethoxy-1-methyl-4-oxoquinolin-2-yl)-2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-3-pyridin-3-ylpropanamide?
N-[5-(5,7-dimethoxy-1-methyl-4-oxoquinolin-2-yl)-2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-3-pyridin-3-ylpropanamide has a molecular weight of 599.73 g/mol, XLogP of 4.21, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5,7-dimethoxy-1-methyl-4-oxoquinolin-2-yl)-2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-3-pyridin-3-ylpropanamide is sourced from PubChem (CID 44571405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).