tert-butyl (4R)-5-[4-[3-(5-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboxylate

C33H31N5O4 — CID 118670131

IUPACtert-butyl (4R)-5-[4-[3-(5-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboxylate
SMILESCOC(=O)c1cccc2c(-c3cnn4cc(-c5ccc(N6CC7[C@H]6CN7C(=O)OC(C)(C)C)cc5)cnc34)cccc12
InChIInChI=1S/C33H31N5O4/c1-33(2,3)42-32(40)37-19-28-29(37)18-36(28)22-13-11-20(12-14-22)21-15-34-30-27(16-35-38(30)17-21)25-9-5-8-24-23(25)7-6-10-26(24)31(39)41-4/h5-17,28-29H,18-19H2,1-4H3/t28-,29?/m1/s1
InChIKeyFSOIJKRTEBAWRN-FICMROCWSA-N
MW561.64 g/mol
LogP5.81
Rot. Bonds4

About tert-butyl (4R)-5-[4-[3-(5-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboxylate

tert-butyl (4R)-5-[4-[3-(5-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboxylate (PubChem CID 118670131) has the molecular formula C33H31N5O4 and a molecular weight of 561.64 g/mol. Its IUPAC name is tert-butyl (4R)-5-[4-[3-(5-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-5-[4-[3-(5-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboxylate
PubChem CID118670131
Molecular FormulaC33H31N5O4
Molecular Weight561.64 g/mol
Exact Mass561.24
IUPAC Nametert-butyl (4R)-5-[4-[3-(5-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboxylate
SMILESCOC(=O)c1cccc2c(-c3cnn4cc(-c5ccc(N6CC7[C@H]6CN7C(=O)OC(C)(C)C)cc5)cnc34)cccc12
InChIInChI=1S/C33H31N5O4/c1-33(2,3)42-32(40)37-19-28-29(37)18-36(28)22-13-11-20(12-14-22)21-15-34-30-27(16-35-38(30)17-21)25-9-5-8-24-23(25)7-6-10-26(24)31(39)41-4/h5-17,28-29H,18-19H2,1-4H3/t28-,29?/m1/s1
InChIKeyFSOIJKRTEBAWRN-FICMROCWSA-N
XLogP5.81
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.64
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (4R)-5-[4-[3-(5-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-5-[4-[3-(5-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (4R)-5-[4-[3-(5-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboxylate (CID 118670131) is tert-butyl (4R)-5-[4-[3-(5-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (4R)-5-[4-[3-(5-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (4R)-5-[4-[3-(5-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboxylate is COC(=O)c1cccc2c(-c3cnn4cc(-c5ccc(N6CC7[C@H]6CN7C(=O)OC(C)(C)C)cc5)cnc34)cccc12.
What is the InChIKey of tert-butyl (4R)-5-[4-[3-(5-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboxylate?
The InChIKey is FSOIJKRTEBAWRN-FICMROCWSA-N. The full InChI is InChI=1S/C33H31N5O4/c1-33(2,3)42-32(40)37-19-28-29(37)18-36(28)22-13-11-20(12-14-22)21-15-34-30-27(16-35-38(30)17-21)25-9-5-8-24-23(25)7-6-10-26(24)31(39)41-4/h5-17,28-29H,18-19H2,1-4H3/t28-,29?/m1/s1.
What are the key properties of tert-butyl (4R)-5-[4-[3-(5-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboxylate?
tert-butyl (4R)-5-[4-[3-(5-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboxylate has a molecular weight of 561.64 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-5-[4-[3-(5-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.0]hexane-2-carboxylate is sourced from PubChem (CID 118670131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).