9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-(isocyanomethyl)pyrrolidin-3-yl]-7-methyl-4-(trideuteriomethyl)pyrazolo[5,4-c]isoquinolin-5-one

C29H30ClN9O — CID 176871080

About 9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-(isocyanomethyl)pyrrolidin-3-yl]-7-methyl-4-(trideuteriomethyl)pyrazolo[5,4-c]isoquinolin-5-one

9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-(isocyanomethyl)pyrrolidin-3-yl]-7-methyl-4-(trideuteriomethyl)pyrazolo[5,4-c]isoquinolin-5-one (PubChem CID 176871080) has the molecular formula C29H30ClN9O and a molecular weight of 559.09 g/mol. Its IUPAC name is 9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-(isocyanomethyl)pyrrolidin-3-yl]-7-methyl-4-(trideuteriomethyl)pyrazolo[5,4-c]isoquinolin-5-one.

Molecular Properties

• Compound Name: 9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-(isocyanomethyl)pyrrolidin-3-yl]-7-methyl-4-(trideuteriomethyl)pyrazolo[5,4-c]isoquinolin-5-one
• PubChem CID: 176871080
• Molecular Formula: C29H30ClN9O
• Molecular Weight: 559.09 g/mol
• Exact Mass: 558.25
• IUPAC Name: 9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-(isocyanomethyl)pyrrolidin-3-yl]-7-methyl-4-(trideuteriomethyl)pyrazolo[5,4-c]isoquinolin-5-one
• SMILES: [2H]C([2H])([2H])n1c(=O)c2cc(C)cc(C(C)Nc3ccc(Cl)nc3-c3cnn(C)c3)c2c2cnn(C3CCN(C[N+]#[C-])C3)c21
• InChI: InChI=1S/C29H30ClN9O/c1-17-10-21(18(2)34-24-6-7-25(30)35-27(24)19-12-32-36(4)14-19)26-22(11-17)29(40)37(5)28-23(26)13-33-39(28)20-8-9-38(15-20)16-31-3/h6-7,10-14,18,20,34H,8-9,15-16H2,1-2,4-5H3/i5D3
• InChIKey: SPCYEXFDEQOPHA-VPYROQPTSA-N
• XLogP: 4.94
• TPSA: 90.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.09
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-(isocyanomethyl)pyrrolidin-3-yl]-7-methyl-4-(trideuteriomethyl)pyrazolo[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-(isocyanomethyl)pyrrolidin-3-yl]-7-methyl-4-(trideuteriomethyl)pyrazolo[5,4-c]isoquinolin-5-one (CID 176871080) is 9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-(isocyanomethyl)pyrrolidin-3-yl]-7-methyl-4-(trideuteriomethyl)pyrazolo[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-(isocyanomethyl)pyrrolidin-3-yl]-7-methyl-4-(trideuteriomethyl)pyrazolo[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-(isocyanomethyl)pyrrolidin-3-yl]-7-methyl-4-(trideuteriomethyl)pyrazolo[5,4-c]isoquinolin-5-one is [2H]C([2H])([2H])n1c(=O)c2cc(C)cc(C(C)Nc3ccc(Cl)nc3-c3cnn(C)c3)c2c2cnn(C3CCN(C[N+]#[C-])C3)c21.

What is the InChIKey of 9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-(isocyanomethyl)pyrrolidin-3-yl]-7-methyl-4-(trideuteriomethyl)pyrazolo[5,4-c]isoquinolin-5-one?

The InChIKey is SPCYEXFDEQOPHA-VPYROQPTSA-N. The full InChI is InChI=1S/C29H30ClN9O/c1-17-10-21(18(2)34-24-6-7-25(30)35-27(24)19-12-32-36(4)14-19)26-22(11-17)29(40)37(5)28-23(26)13-33-39(28)20-8-9-38(15-20)16-31-3/h6-7,10-14,18,20,34H,8-9,15-16H2,1-2,4-5H3/i5D3.

What are the key properties of 9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-(isocyanomethyl)pyrrolidin-3-yl]-7-methyl-4-(trideuteriomethyl)pyrazolo[5,4-c]isoquinolin-5-one?

9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-3-[1-(isocyanomethyl)pyrrolidin-3-yl]-7-methyl-4-(trideuteriomethyl)pyrazolo[5,4-c]isoquinolin-5-one has a molecular weight of 559.09 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-(isocyanomethyl)pyrrolidin-3-yl]-7-methyl-4-(trideuteriomethyl)pyrazolo[5,4-c]isoquinolin-5-one is sourced from PubChem (CID 176871080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).