3-(1-tert-butylpiperidin-4-yl)-9-(1-hydroxyethyl)-4-methyl-5-oxopyrazolo[5,4-c]isoquinoline-7-carbonitrile

C23H29N5O2 — CID 175953470

IUPAC3-(1-tert-butylpiperidin-4-yl)-9-(1-hydroxyethyl)-4-methyl-5-oxopyrazolo[5,4-c]isoquinoline-7-carbonitrile
SMILESCC(O)c1cc(C#N)cc2c(=O)n(C)c3c(cnn3C3CCN(C(C)(C)C)CC3)c12
InChIInChI=1S/C23H29N5O2/c1-14(29)17-10-15(12-24)11-18-20(17)19-13-25-28(21(19)26(5)22(18)30)16-6-8-27(9-7-16)23(2,3)4/h10-11,13-14,16,29H,6-9H2,1-5H3
InChIKeyXNFYGASPBNINEL-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.25
Rot. Bonds2

About 3-(1-tert-butylpiperidin-4-yl)-9-(1-hydroxyethyl)-4-methyl-5-oxopyrazolo[5,4-c]isoquinoline-7-carbonitrile

3-(1-tert-butylpiperidin-4-yl)-9-(1-hydroxyethyl)-4-methyl-5-oxopyrazolo[5,4-c]isoquinoline-7-carbonitrile (PubChem CID 175953470) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 3-(1-tert-butylpiperidin-4-yl)-9-(1-hydroxyethyl)-4-methyl-5-oxopyrazolo[5,4-c]isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name3-(1-tert-butylpiperidin-4-yl)-9-(1-hydroxyethyl)-4-methyl-5-oxopyrazolo[5,4-c]isoquinoline-7-carbonitrile
PubChem CID175953470
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name3-(1-tert-butylpiperidin-4-yl)-9-(1-hydroxyethyl)-4-methyl-5-oxopyrazolo[5,4-c]isoquinoline-7-carbonitrile
SMILESCC(O)c1cc(C#N)cc2c(=O)n(C)c3c(cnn3C3CCN(C(C)(C)C)CC3)c12
InChIInChI=1S/C23H29N5O2/c1-14(29)17-10-15(12-24)11-18-20(17)19-13-25-28(21(19)26(5)22(18)30)16-6-8-27(9-7-16)23(2,3)4/h10-11,13-14,16,29H,6-9H2,1-5H3
InChIKeyXNFYGASPBNINEL-UHFFFAOYSA-N
XLogP3.25
TPSA87.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1-tert-butylpiperidin-4-yl)-9-(1-hydroxyethyl)-4-methyl-5-oxopyrazolo[5,4-c]isoquinoline-7-carbonitrile?
The IUPAC name of 3-(1-tert-butylpiperidin-4-yl)-9-(1-hydroxyethyl)-4-methyl-5-oxopyrazolo[5,4-c]isoquinoline-7-carbonitrile (CID 175953470) is 3-(1-tert-butylpiperidin-4-yl)-9-(1-hydroxyethyl)-4-methyl-5-oxopyrazolo[5,4-c]isoquinoline-7-carbonitrile.
What is the SMILES notation for 3-(1-tert-butylpiperidin-4-yl)-9-(1-hydroxyethyl)-4-methyl-5-oxopyrazolo[5,4-c]isoquinoline-7-carbonitrile?
The canonical SMILES for 3-(1-tert-butylpiperidin-4-yl)-9-(1-hydroxyethyl)-4-methyl-5-oxopyrazolo[5,4-c]isoquinoline-7-carbonitrile is CC(O)c1cc(C#N)cc2c(=O)n(C)c3c(cnn3C3CCN(C(C)(C)C)CC3)c12.
What is the InChIKey of 3-(1-tert-butylpiperidin-4-yl)-9-(1-hydroxyethyl)-4-methyl-5-oxopyrazolo[5,4-c]isoquinoline-7-carbonitrile?
The InChIKey is XNFYGASPBNINEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-14(29)17-10-15(12-24)11-18-20(17)19-13-25-28(21(19)26(5)22(18)30)16-6-8-27(9-7-16)23(2,3)4/h10-11,13-14,16,29H,6-9H2,1-5H3.
What are the key properties of 3-(1-tert-butylpiperidin-4-yl)-9-(1-hydroxyethyl)-4-methyl-5-oxopyrazolo[5,4-c]isoquinoline-7-carbonitrile?
3-(1-tert-butylpiperidin-4-yl)-9-(1-hydroxyethyl)-4-methyl-5-oxopyrazolo[5,4-c]isoquinoline-7-carbonitrile has a molecular weight of 407.52 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-tert-butylpiperidin-4-yl)-9-(1-hydroxyethyl)-4-methyl-5-oxopyrazolo[5,4-c]isoquinoline-7-carbonitrile is sourced from PubChem (CID 175953470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).