1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-(1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide

C32H33N9O5 — CID 171065259

About 1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-(1-oxo-2-oxa-8-azaspiro[4.5]decan-8-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-(1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide (PubChem CID 171065259) has the molecular formula C32H33N9O5 and a molecular weight of 623.67 g/mol. Its IUPAC name is 1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-(1-oxo-2-oxa-8-azaspiro[4.5]decan-8-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-(1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide
• PubChem CID: 171065259
• Molecular Formula: C32H33N9O5
• Molecular Weight: 623.67 g/mol
• Exact Mass: 623.26
• IUPAC Name: 1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-(1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide
• SMILES: COc1cc2c(cc1-n1nc(C(=O)NCCN3CCC4(CCOC4=O)CC3)c3cnc(-c4cnn5cccnc45)cc31)OCCN2
• InChI: InChI=1S/C32H33N9O5/c1-44-27-16-23-26(45-14-8-33-23)17-25(27)41-24-15-22(20-19-37-40-9-2-6-34-29(20)40)36-18-21(24)28(38-41)30(42)35-7-12-39-10-3-32(4-11-39)5-13-46-31(32)43/h2,6,9,15-19,33H,3-5,7-8,10-14H2,1H3,(H,35,42)
• InChIKey: APWBGTBIXSXWAT-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 150.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.67
LogP ≤ 5	2.70
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-(1-oxo-2-oxa-8-azaspiro[4.5]decan-8-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-(1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide (CID 171065259) is 1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-(1-oxo-2-oxa-8-azaspiro[4.5]decan-8-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-(1-oxo-2-oxa-8-azaspiro[4.5]decan-8-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-(1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide is COc1cc2c(cc1-n1nc(C(=O)NCCN3CCC4(CCOC4=O)CC3)c3cnc(-c4cnn5cccnc45)cc31)OCCN2.

What is the InChIKey of 1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-(1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide?

The InChIKey is APWBGTBIXSXWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N9O5/c1-44-27-16-23-26(45-14-8-33-23)17-25(27)41-24-15-22(20-19-37-40-9-2-6-34-29(20)40)36-18-21(24)28(38-41)30(42)35-7-12-39-10-3-32(4-11-39)5-13-46-31(32)43/h2,6,9,15-19,33H,3-5,7-8,10-14H2,1H3,(H,35,42).

What are the key properties of 1-(6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-[2-(1-oxo-2-oxa-8-azaspiro[4.5]decan-8-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-(1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide has a molecular weight of 623.67 g/mol, XLogP of 2.70, 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-(1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 171065259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).