1-methyl-6-[3-[[3-(1-oxoisoquinolin-2-yl)-1-pyridin-4-ylpropyl]amino]propoxy]quinolin-2-one;dihydrochloride

C30H32Cl2N4O3 — CID 90369304

IUPAC1-methyl-6-[3-[[3-(1-oxoisoquinolin-2-yl)-1-pyridin-4-ylpropyl]amino]propoxy]quinolin-2-one;dihydrochloride
SMILESCl.Cl.Cn1c(=O)ccc2cc(OCCCNC(CCn3ccc4ccccc4c3=O)c3ccncc3)ccc21
InChIInChI=1S/C30H30N4O3.2ClH/c1-33-28-9-8-25(21-24(28)7-10-29(33)35)37-20-4-15-32-27(23-11-16-31-17-12-23)14-19-34-18-13-22-5-2-3-6-26(22)30(34)36;;/h2-3,5-13,16-18,21,27,32H,4,14-15,19-20H2,1H3;2*1H
InChIKeyCSMBMFXNNWDGGE-UHFFFAOYSA-N
MW567.52 g/mol
LogP5.28
Rot. Bonds10

About 1-methyl-6-[3-[[3-(1-oxoisoquinolin-2-yl)-1-pyridin-4-ylpropyl]amino]propoxy]quinolin-2-one;dihydrochloride

1-methyl-6-[3-[[3-(1-oxoisoquinolin-2-yl)-1-pyridin-4-ylpropyl]amino]propoxy]quinolin-2-one;dihydrochloride (PubChem CID 90369304) has the molecular formula C30H32Cl2N4O3 and a molecular weight of 567.52 g/mol. Its IUPAC name is 1-methyl-6-[3-[[3-(1-oxoisoquinolin-2-yl)-1-pyridin-4-ylpropyl]amino]propoxy]quinolin-2-one;dihydrochloride.

Molecular Properties

Compound Name1-methyl-6-[3-[[3-(1-oxoisoquinolin-2-yl)-1-pyridin-4-ylpropyl]amino]propoxy]quinolin-2-one;dihydrochloride
PubChem CID90369304
Molecular FormulaC30H32Cl2N4O3
Molecular Weight567.52 g/mol
Exact Mass566.19
IUPAC Name1-methyl-6-[3-[[3-(1-oxoisoquinolin-2-yl)-1-pyridin-4-ylpropyl]amino]propoxy]quinolin-2-one;dihydrochloride
SMILESCl.Cl.Cn1c(=O)ccc2cc(OCCCNC(CCn3ccc4ccccc4c3=O)c3ccncc3)ccc21
InChIInChI=1S/C30H30N4O3.2ClH/c1-33-28-9-8-25(21-24(28)7-10-29(33)35)37-20-4-15-32-27(23-11-16-31-17-12-23)14-19-34-18-13-22-5-2-3-6-26(22)30(34)36;;/h2-3,5-13,16-18,21,27,32H,4,14-15,19-20H2,1H3;2*1H
InChIKeyCSMBMFXNNWDGGE-UHFFFAOYSA-N
XLogP5.28
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.52
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-methyl-6-[3-[[3-(1-oxoisoquinolin-2-yl)-1-pyridin-4-ylpropyl]amino]propoxy]quinolin-2-one;dihydrochloride?
The IUPAC name of 1-methyl-6-[3-[[3-(1-oxoisoquinolin-2-yl)-1-pyridin-4-ylpropyl]amino]propoxy]quinolin-2-one;dihydrochloride (CID 90369304) is 1-methyl-6-[3-[[3-(1-oxoisoquinolin-2-yl)-1-pyridin-4-ylpropyl]amino]propoxy]quinolin-2-one;dihydrochloride.
What is the SMILES notation for 1-methyl-6-[3-[[3-(1-oxoisoquinolin-2-yl)-1-pyridin-4-ylpropyl]amino]propoxy]quinolin-2-one;dihydrochloride?
The canonical SMILES for 1-methyl-6-[3-[[3-(1-oxoisoquinolin-2-yl)-1-pyridin-4-ylpropyl]amino]propoxy]quinolin-2-one;dihydrochloride is Cl.Cl.Cn1c(=O)ccc2cc(OCCCNC(CCn3ccc4ccccc4c3=O)c3ccncc3)ccc21.
What is the InChIKey of 1-methyl-6-[3-[[3-(1-oxoisoquinolin-2-yl)-1-pyridin-4-ylpropyl]amino]propoxy]quinolin-2-one;dihydrochloride?
The InChIKey is CSMBMFXNNWDGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3.2ClH/c1-33-28-9-8-25(21-24(28)7-10-29(33)35)37-20-4-15-32-27(23-11-16-31-17-12-23)14-19-34-18-13-22-5-2-3-6-26(22)30(34)36;;/h2-3,5-13,16-18,21,27,32H,4,14-15,19-20H2,1H3;2*1H.
What are the key properties of 1-methyl-6-[3-[[3-(1-oxoisoquinolin-2-yl)-1-pyridin-4-ylpropyl]amino]propoxy]quinolin-2-one;dihydrochloride?
1-methyl-6-[3-[[3-(1-oxoisoquinolin-2-yl)-1-pyridin-4-ylpropyl]amino]propoxy]quinolin-2-one;dihydrochloride has a molecular weight of 567.52 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[3-[[3-(1-oxoisoquinolin-2-yl)-1-pyridin-4-ylpropyl]amino]propoxy]quinolin-2-one;dihydrochloride is sourced from PubChem (CID 90369304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).