3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[4-tert-butyl-1-(oxan-2-yl)pyrrol-2-yl]isoquinoline

C34H44N4O2 — CID 126578314

IUPAC3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[4-tert-butyl-1-(oxan-2-yl)pyrrol-2-yl]isoquinoline
SMILESCC(C)(C)c1cc(-c2nc(-c3cc(C(C)(C)C)nn3C3CCCCO3)cc3ccccc23)n(C2CCCCO2)c1
InChIInChI=1S/C34H44N4O2/c1-33(2,3)24-20-28(37(22-24)30-15-9-11-17-39-30)32-25-14-8-7-13-23(25)19-26(35-32)27-21-29(34(4,5)6)36-38(27)31-16-10-12-18-40-31/h7-8,13-14,19-22,30-31H,9-12,15-18H2,1-6H3
InChIKeyZCRNXMPBALWXLD-UHFFFAOYSA-N
MW540.75 g/mol
LogP8.56
Rot. Bonds4

About 3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[4-tert-butyl-1-(oxan-2-yl)pyrrol-2-yl]isoquinoline

3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[4-tert-butyl-1-(oxan-2-yl)pyrrol-2-yl]isoquinoline (PubChem CID 126578314) has the molecular formula C34H44N4O2 and a molecular weight of 540.75 g/mol. Its IUPAC name is 3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[4-tert-butyl-1-(oxan-2-yl)pyrrol-2-yl]isoquinoline.

Molecular Properties

Compound Name3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[4-tert-butyl-1-(oxan-2-yl)pyrrol-2-yl]isoquinoline
PubChem CID126578314
Molecular FormulaC34H44N4O2
Molecular Weight540.75 g/mol
Exact Mass540.35
IUPAC Name3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[4-tert-butyl-1-(oxan-2-yl)pyrrol-2-yl]isoquinoline
SMILESCC(C)(C)c1cc(-c2nc(-c3cc(C(C)(C)C)nn3C3CCCCO3)cc3ccccc23)n(C2CCCCO2)c1
InChIInChI=1S/C34H44N4O2/c1-33(2,3)24-20-28(37(22-24)30-15-9-11-17-39-30)32-25-14-8-7-13-23(25)19-26(35-32)27-21-29(34(4,5)6)36-38(27)31-16-10-12-18-40-31/h7-8,13-14,19-22,30-31H,9-12,15-18H2,1-6H3
InChIKeyZCRNXMPBALWXLD-UHFFFAOYSA-N
XLogP8.56
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.75
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[4-tert-butyl-1-(oxan-2-yl)pyrrol-2-yl]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[4-tert-butyl-1-(oxan-2-yl)pyrrol-2-yl]isoquinoline?
The IUPAC name of 3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[4-tert-butyl-1-(oxan-2-yl)pyrrol-2-yl]isoquinoline (CID 126578314) is 3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[4-tert-butyl-1-(oxan-2-yl)pyrrol-2-yl]isoquinoline.
What is the SMILES notation for 3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[4-tert-butyl-1-(oxan-2-yl)pyrrol-2-yl]isoquinoline?
The canonical SMILES for 3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[4-tert-butyl-1-(oxan-2-yl)pyrrol-2-yl]isoquinoline is CC(C)(C)c1cc(-c2nc(-c3cc(C(C)(C)C)nn3C3CCCCO3)cc3ccccc23)n(C2CCCCO2)c1.
What is the InChIKey of 3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[4-tert-butyl-1-(oxan-2-yl)pyrrol-2-yl]isoquinoline?
The InChIKey is ZCRNXMPBALWXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O2/c1-33(2,3)24-20-28(37(22-24)30-15-9-11-17-39-30)32-25-14-8-7-13-23(25)19-26(35-32)27-21-29(34(4,5)6)36-38(27)31-16-10-12-18-40-31/h7-8,13-14,19-22,30-31H,9-12,15-18H2,1-6H3.
What are the key properties of 3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[4-tert-butyl-1-(oxan-2-yl)pyrrol-2-yl]isoquinoline?
3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[4-tert-butyl-1-(oxan-2-yl)pyrrol-2-yl]isoquinoline has a molecular weight of 540.75 g/mol, XLogP of 8.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[4-tert-butyl-1-(oxan-2-yl)pyrrol-2-yl]isoquinoline is sourced from PubChem (CID 126578314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).