3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline

C35H45N5O2 — CID 126578318

IUPAC3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline
SMILESCC(C)(C)c1cc(-c2cc3ccccc3c(-c3c4c(nn3C3CCCCO3)C(C)(C)CCC4)n2)n(C2CCCCO2)n1
InChIInChI=1S/C35H45N5O2/c1-34(2,3)28-22-27(39(37-28)29-16-8-10-19-41-29)26-21-23-13-6-7-14-24(23)31(36-26)32-25-15-12-18-35(4,5)33(25)38-40(32)30-17-9-11-20-42-30/h6-7,13-14,21-22,29-30H,8-12,15-20H2,1-5H3
InChIKeyYDAOSDRABIEXLA-UHFFFAOYSA-N
MW567.78 g/mol
LogP8.27
Rot. Bonds4

About 3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline

3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline (PubChem CID 126578318) has the molecular formula C35H45N5O2 and a molecular weight of 567.78 g/mol. Its IUPAC name is 3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline.

Molecular Properties

Compound Name3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline
PubChem CID126578318
Molecular FormulaC35H45N5O2
Molecular Weight567.78 g/mol
Exact Mass567.36
IUPAC Name3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline
SMILESCC(C)(C)c1cc(-c2cc3ccccc3c(-c3c4c(nn3C3CCCCO3)C(C)(C)CCC4)n2)n(C2CCCCO2)n1
InChIInChI=1S/C35H45N5O2/c1-34(2,3)28-22-27(39(37-28)29-16-8-10-19-41-29)26-21-23-13-6-7-14-24(23)31(36-26)32-25-15-12-18-35(4,5)33(25)38-40(32)30-17-9-11-20-42-30/h6-7,13-14,21-22,29-30H,8-12,15-20H2,1-5H3
InChIKeyYDAOSDRABIEXLA-UHFFFAOYSA-N
XLogP8.27
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.78
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline?
The IUPAC name of 3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline (CID 126578318) is 3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline.
What is the SMILES notation for 3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline?
The canonical SMILES for 3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline is CC(C)(C)c1cc(-c2cc3ccccc3c(-c3c4c(nn3C3CCCCO3)C(C)(C)CCC4)n2)n(C2CCCCO2)n1.
What is the InChIKey of 3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline?
The InChIKey is YDAOSDRABIEXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O2/c1-34(2,3)28-22-27(39(37-28)29-16-8-10-19-41-29)26-21-23-13-6-7-14-24(23)31(36-26)32-25-15-12-18-35(4,5)33(25)38-40(32)30-17-9-11-20-42-30/h6-7,13-14,21-22,29-30H,8-12,15-20H2,1-5H3.
What are the key properties of 3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline?
3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline has a molecular weight of 567.78 g/mol, XLogP of 8.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-1-[7,7-dimethyl-2-(oxan-2-yl)-5,6-dihydro-4H-indazol-3-yl]isoquinoline is sourced from PubChem (CID 126578318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).