1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-(7-oxo-6-oxa-2-azaspiro[3.4]octan-2-yl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide

C30H29N9O5 — CID 171065193

About 1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-(7-oxo-6-oxa-2-azaspiro[3.4]octan-2-yl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide

1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-(7-oxo-6-oxa-2-azaspiro[3.4]octan-2-yl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide (PubChem CID 171065193) has the molecular formula C30H29N9O5 and a molecular weight of 595.62 g/mol. Its IUPAC name is 1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-(7-oxo-6-oxa-2-azaspiro[3.4]octan-2-yl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-(7-oxo-6-oxa-2-azaspiro[3.4]octan-2-yl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide
• PubChem CID: 171065193
• Molecular Formula: C30H29N9O5
• Molecular Weight: 595.62 g/mol
• Exact Mass: 595.23
• IUPAC Name: 1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-(7-oxo-6-oxa-2-azaspiro[3.4]octan-2-yl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide
• SMILES: COc1cc2c(cc1-n1nc(C(=O)NCCN3CC4(COC(=O)C4)C3)c3cnc(-c4cnn5cccnc45)cc31)OCCN2
• InChI: InChI=1S/C30H29N9O5/c1-42-25-10-21-24(43-8-5-31-21)11-23(25)39-22-9-20(18-14-35-38-6-2-3-32-28(18)38)34-13-19(22)27(36-39)29(41)33-4-7-37-15-30(16-37)12-26(40)44-17-30/h2-3,6,9-11,13-14,31H,4-5,7-8,12,15-17H2,1H3,(H,33,41)
• InChIKey: PGNGUDXBDVBJON-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 150.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.62
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-(7-oxo-6-oxa-2-azaspiro[3.4]octan-2-yl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide?

The IUPAC name of 1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-(7-oxo-6-oxa-2-azaspiro[3.4]octan-2-yl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide (CID 171065193) is 1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-(7-oxo-6-oxa-2-azaspiro[3.4]octan-2-yl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide.

What is the SMILES notation for 1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-(7-oxo-6-oxa-2-azaspiro[3.4]octan-2-yl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide?

The canonical SMILES for 1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-(7-oxo-6-oxa-2-azaspiro[3.4]octan-2-yl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide is COc1cc2c(cc1-n1nc(C(=O)NCCN3CC4(COC(=O)C4)C3)c3cnc(-c4cnn5cccnc45)cc31)OCCN2.

What is the InChIKey of 1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-(7-oxo-6-oxa-2-azaspiro[3.4]octan-2-yl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide?

The InChIKey is PGNGUDXBDVBJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N9O5/c1-42-25-10-21-24(43-8-5-31-21)11-23(25)39-22-9-20(18-14-35-38-6-2-3-32-28(18)38)34-13-19(22)27(36-39)29(41)33-4-7-37-15-30(16-37)12-26(40)44-17-30/h2-3,6,9-11,13-14,31H,4-5,7-8,12,15-17H2,1H3,(H,33,41).

What are the key properties of 1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-(7-oxo-6-oxa-2-azaspiro[3.4]octan-2-yl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide?

1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-(7-oxo-6-oxa-2-azaspiro[3.4]octan-2-yl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide has a molecular weight of 595.62 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-(7-oxo-6-oxa-2-azaspiro[3.4]octan-2-yl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 171065193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).