6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one

C35H36N6O3 — CID 86342680

IUPAC6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
SMILESCN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)ccc6c5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C35H36N6O3/c1-38-14-16-40(17-15-38)27-9-11-33(36-20-27)37-31-19-26(21-39(2)35(31)44)28-4-3-5-32(30(28)22-42)41-13-12-25-18-24(23-6-7-23)8-10-29(25)34(41)43/h3-5,8-13,18-21,23,42H,6-7,14-17,22H2,1-2H3,(H,36,37)
InChIKeyCSYFTNOGJGAJIR-UHFFFAOYSA-N
MW588.71 g/mol
LogP4.62
Rot. Bonds7

About 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one

6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one (PubChem CID 86342680) has the molecular formula C35H36N6O3 and a molecular weight of 588.71 g/mol. Its IUPAC name is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
PubChem CID86342680
Molecular FormulaC35H36N6O3
Molecular Weight588.71 g/mol
Exact Mass588.28
IUPAC Name6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one
SMILESCN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)ccc6c5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C35H36N6O3/c1-38-14-16-40(17-15-38)27-9-11-33(36-20-27)37-31-19-26(21-39(2)35(31)44)28-4-3-5-32(30(28)22-42)41-13-12-25-18-24(23-6-7-23)8-10-29(25)34(41)43/h3-5,8-13,18-21,23,42H,6-7,14-17,22H2,1-2H3,(H,36,37)
InChIKeyCSYFTNOGJGAJIR-UHFFFAOYSA-N
XLogP4.62
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.71
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one?
The IUPAC name of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one (CID 86342680) is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one.
What is the SMILES notation for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one?
The canonical SMILES for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one is CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)ccc6c5=O)c4CO)cn(C)c3=O)nc2)CC1.
What is the InChIKey of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one?
The InChIKey is CSYFTNOGJGAJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O3/c1-38-14-16-40(17-15-38)27-9-11-33(36-20-27)37-31-19-26(21-39(2)35(31)44)28-4-3-5-32(30(28)22-42)41-13-12-25-18-24(23-6-7-23)8-10-29(25)34(41)43/h3-5,8-13,18-21,23,42H,6-7,14-17,22H2,1-2H3,(H,36,37).
What are the key properties of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one?
6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one has a molecular weight of 588.71 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]isoquinolin-1-one is sourced from PubChem (CID 86342680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).