7-N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-5-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C26H29N7O4 — CID 143588165

IUPAC7-N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-5-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESO=C1COc2ccc(CCNC(=O)c3cc(C(=O)NCC4CN5CCC4CC5)n4nccc4n3)cc2N1
InChIInChI=1S/C26H29N7O4/c34-24-15-37-22-2-1-16(11-19(22)31-24)3-7-27-25(35)20-12-21(33-23(30-20)4-8-29-33)26(36)28-13-18-14-32-9-5-17(18)6-10-32/h1-2,4,8,11-12,17-18H,3,5-7,9-10,13-15H2,(H,27,35)(H,28,36)(H,31,34)
InChIKeyCIXXLDJYGPFXJG-UHFFFAOYSA-N
MW503.56 g/mol
LogP1.10
Rot. Bonds7

About 7-N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-5-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-5-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 143588165) has the molecular formula C26H29N7O4 and a molecular weight of 503.56 g/mol. Its IUPAC name is 7-N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-5-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-5-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID143588165
Molecular FormulaC26H29N7O4
Molecular Weight503.56 g/mol
Exact Mass503.23
IUPAC Name7-N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-5-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESO=C1COc2ccc(CCNC(=O)c3cc(C(=O)NCC4CN5CCC4CC5)n4nccc4n3)cc2N1
InChIInChI=1S/C26H29N7O4/c34-24-15-37-22-2-1-16(11-19(22)31-24)3-7-27-25(35)20-12-21(33-23(30-20)4-8-29-33)26(36)28-13-18-14-32-9-5-17(18)6-10-32/h1-2,4,8,11-12,17-18H,3,5-7,9-10,13-15H2,(H,27,35)(H,28,36)(H,31,34)
InChIKeyCIXXLDJYGPFXJG-UHFFFAOYSA-N
XLogP1.10
TPSA129.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-5-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-5-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-5-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 143588165) is 7-N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-5-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-5-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-5-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is O=C1COc2ccc(CCNC(=O)c3cc(C(=O)NCC4CN5CCC4CC5)n4nccc4n3)cc2N1.
What is the InChIKey of 7-N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-5-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is CIXXLDJYGPFXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O4/c34-24-15-37-22-2-1-16(11-19(22)31-24)3-7-27-25(35)20-12-21(33-23(30-20)4-8-29-33)26(36)28-13-18-14-32-9-5-17(18)6-10-32/h1-2,4,8,11-12,17-18H,3,5-7,9-10,13-15H2,(H,27,35)(H,28,36)(H,31,34).
What are the key properties of 7-N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-5-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-5-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 503.56 g/mol, XLogP of 1.10, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-(1-azabicyclo[2.2.2]octan-3-ylmethyl)-5-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 143588165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).