9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one

C32H38ClN9O2 — CID 169253873

IUPAC9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2-c2cnn(C)c2)c2c(c1)c(=O)n(C)c1c2cnn1C1CCN(C(=O)CN(C)C)CC1
InChIInChI=1S/C32H38ClN9O2/c1-19-13-23(20(2)36-26-7-8-27(33)37-30(26)21-15-34-39(5)17-21)29-24(14-19)32(44)40(6)31-25(29)16-35-42(31)22-9-11-41(12-10-22)28(43)18-38(3)4/h7-8,13-17,20,22,36H,9-12,18H2,1-6H3
InChIKeyJRIYAPPBPJNRAP-UHFFFAOYSA-N
MW616.17 g/mol
LogP4.54
Rot. Bonds7

About 9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one

9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one (PubChem CID 169253873) has the molecular formula C32H38ClN9O2 and a molecular weight of 616.17 g/mol. Its IUPAC name is 9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one.

Molecular Properties

Compound Name9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one
PubChem CID169253873
Molecular FormulaC32H38ClN9O2
Molecular Weight616.17 g/mol
Exact Mass615.28
IUPAC Name9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2-c2cnn(C)c2)c2c(c1)c(=O)n(C)c1c2cnn1C1CCN(C(=O)CN(C)C)CC1
InChIInChI=1S/C32H38ClN9O2/c1-19-13-23(20(2)36-26-7-8-27(33)37-30(26)21-15-34-39(5)17-21)29-24(14-19)32(44)40(6)31-25(29)16-35-42(31)22-9-11-41(12-10-22)28(43)18-38(3)4/h7-8,13-17,20,22,36H,9-12,18H2,1-6H3
InChIKeyJRIYAPPBPJNRAP-UHFFFAOYSA-N
XLogP4.54
TPSA106.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.17
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one?
The IUPAC name of 9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one (CID 169253873) is 9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one.
What is the SMILES notation for 9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one?
The canonical SMILES for 9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one is Cc1cc(C(C)Nc2ccc(Cl)nc2-c2cnn(C)c2)c2c(c1)c(=O)n(C)c1c2cnn1C1CCN(C(=O)CN(C)C)CC1.
What is the InChIKey of 9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one?
The InChIKey is JRIYAPPBPJNRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN9O2/c1-19-13-23(20(2)36-26-7-8-27(33)37-30(26)21-15-34-39(5)17-21)29-24(14-19)32(44)40(6)31-25(29)16-35-42(31)22-9-11-41(12-10-22)28(43)18-38(3)4/h7-8,13-17,20,22,36H,9-12,18H2,1-6H3.
What are the key properties of 9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one?
9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one has a molecular weight of 616.17 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one is sourced from PubChem (CID 169253873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).