tert-butyl 5-[4-[3-(4-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C34H33N5O4 — CID 118665025

IUPACtert-butyl 5-[4-[3-(4-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)c1ccc(-c2cnn3cc(-c4ccc(N5CC6CC5CN6C(=O)OC(C)(C)C)cc4)cnc23)c2ccccc12
InChIInChI=1S/C34H33N5O4/c1-34(2,3)43-33(41)38-20-24-15-25(38)19-37(24)23-11-9-21(10-12-23)22-16-35-31-30(17-36-39(31)18-22)28-13-14-29(32(40)42-4)27-8-6-5-7-26(27)28/h5-14,16-18,24-25H,15,19-20H2,1-4H3
InChIKeyDACCQWGTAJTRDX-UHFFFAOYSA-N
MW575.67 g/mol
LogP6.20
Rot. Bonds4

About tert-butyl 5-[4-[3-(4-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-[4-[3-(4-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 118665025) has the molecular formula C34H33N5O4 and a molecular weight of 575.67 g/mol. Its IUPAC name is tert-butyl 5-[4-[3-(4-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-[3-(4-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID118665025
Molecular FormulaC34H33N5O4
Molecular Weight575.67 g/mol
Exact Mass575.25
IUPAC Nametert-butyl 5-[4-[3-(4-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)c1ccc(-c2cnn3cc(-c4ccc(N5CC6CC5CN6C(=O)OC(C)(C)C)cc4)cnc23)c2ccccc12
InChIInChI=1S/C34H33N5O4/c1-34(2,3)43-33(41)38-20-24-15-25(38)19-37(24)23-11-9-21(10-12-23)22-16-35-31-30(17-36-39(31)18-22)28-13-14-29(32(40)42-4)27-8-6-5-7-26(27)28/h5-14,16-18,24-25H,15,19-20H2,1-4H3
InChIKeyDACCQWGTAJTRDX-UHFFFAOYSA-N
XLogP6.20
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.67
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 5-[4-[3-(4-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[3-(4-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-[4-[3-(4-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 118665025) is tert-butyl 5-[4-[3-(4-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-[3-(4-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[4-[3-(4-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is COC(=O)c1ccc(-c2cnn3cc(-c4ccc(N5CC6CC5CN6C(=O)OC(C)(C)C)cc4)cnc23)c2ccccc12.
What is the InChIKey of tert-butyl 5-[4-[3-(4-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is DACCQWGTAJTRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O4/c1-34(2,3)43-33(41)38-20-24-15-25(38)19-37(24)23-11-9-21(10-12-23)22-16-35-31-30(17-36-39(31)18-22)28-13-14-29(32(40)42-4)27-8-6-5-7-26(27)28/h5-14,16-18,24-25H,15,19-20H2,1-4H3.
What are the key properties of tert-butyl 5-[4-[3-(4-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-[4-[3-(4-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 575.67 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-[3-(4-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 118665025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).