2-[[6-chloro-1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one

C19H19Cl2N5O3 — CID 176906702

About 2-[[6-chloro-1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one

2-[[6-chloro-1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one (PubChem CID 176906702) has the molecular formula C19H19Cl2N5O3 and a molecular weight of 436.30 g/mol. Its IUPAC name is 2-[[6-chloro-1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one.

Molecular Properties

• Compound Name: 2-[[6-chloro-1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
• PubChem CID: 176906702
• Molecular Formula: C19H19Cl2N5O3
• Molecular Weight: 436.30 g/mol
• Exact Mass: 435.09
• IUPAC Name: 2-[[6-chloro-1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
• SMILES: Cn1ncc(Cl)c1CC1c2cc(Cl)ncc2C(=O)N1CC1CC2(CNC(=O)O2)C1
• InChI: InChI=1S/C19H19Cl2N5O3/c1-25-15(13(20)7-24-25)3-14-11-2-16(21)22-6-12(11)17(27)26(14)8-10-4-19(5-10)9-23-18(28)29-19/h2,6-7,10,14H,3-5,8-9H2,1H3,(H,23,28)
• InChIKey: IKVLFHCPBOVCLH-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.30
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one?

The IUPAC name of 2-[[6-chloro-1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one (CID 176906702) is 2-[[6-chloro-1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one.

What is the SMILES notation for 2-[[6-chloro-1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one?

The canonical SMILES for 2-[[6-chloro-1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one is Cn1ncc(Cl)c1CC1c2cc(Cl)ncc2C(=O)N1CC1CC2(CNC(=O)O2)C1.

What is the InChIKey of 2-[[6-chloro-1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one?

The InChIKey is IKVLFHCPBOVCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N5O3/c1-25-15(13(20)7-24-25)3-14-11-2-16(21)22-6-12(11)17(27)26(14)8-10-4-19(5-10)9-23-18(28)29-19/h2,6-7,10,14H,3-5,8-9H2,1H3,(H,23,28).

What are the key properties of 2-[[6-chloro-1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one?

2-[[6-chloro-1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one has a molecular weight of 436.30 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-chloro-1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 176906702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).