lithium;2-[3-(4-carbamoylpiperidin-1-yl)-2-hydroxypropyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;hydride

C20H26LiN5O4 — CID 173225261

IUPAClithium;2-[3-(4-carbamoylpiperidin-1-yl)-2-hydroxypropyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;hydride
SMILESNC(=O)C1CCN(CC(O)Cn2nc3c(c2C(=O)O)CCc2cnccc2-3)CC1.[H-].[Li+]
InChIInChI=1S/C20H25N5O4.Li.H/c21-19(27)12-4-7-24(8-5-12)10-14(26)11-25-18(20(28)29)16-2-1-13-9-22-6-3-15(13)17(16)23-25;;/h3,6,9,12,14,26H,1-2,4-5,7-8,10-11H2,(H2,21,27)(H,28,29);;/q;+1;-1
InChIKeyMCZJRNQYLFRHOA-UHFFFAOYSA-N
MW407.40 g/mol
LogP-2.58
Rot. Bonds6

About lithium;2-[3-(4-carbamoylpiperidin-1-yl)-2-hydroxypropyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;hydride

lithium;2-[3-(4-carbamoylpiperidin-1-yl)-2-hydroxypropyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;hydride (PubChem CID 173225261) has the molecular formula C20H26LiN5O4 and a molecular weight of 407.40 g/mol. Its IUPAC name is lithium;2-[3-(4-carbamoylpiperidin-1-yl)-2-hydroxypropyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;hydride.

Molecular Properties

Compound Namelithium;2-[3-(4-carbamoylpiperidin-1-yl)-2-hydroxypropyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;hydride
PubChem CID173225261
Molecular FormulaC20H26LiN5O4
Molecular Weight407.40 g/mol
Exact Mass407.21
IUPAC Namelithium;2-[3-(4-carbamoylpiperidin-1-yl)-2-hydroxypropyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;hydride
SMILESNC(=O)C1CCN(CC(O)Cn2nc3c(c2C(=O)O)CCc2cnccc2-3)CC1.[H-].[Li+]
InChIInChI=1S/C20H25N5O4.Li.H/c21-19(27)12-4-7-24(8-5-12)10-14(26)11-25-18(20(28)29)16-2-1-13-9-22-6-3-15(13)17(16)23-25;;/h3,6,9,12,14,26H,1-2,4-5,7-8,10-11H2,(H2,21,27)(H,28,29);;/q;+1;-1
InChIKeyMCZJRNQYLFRHOA-UHFFFAOYSA-N
XLogP-2.58
TPSA134.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 5-2.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of lithium;2-[3-(4-carbamoylpiperidin-1-yl)-2-hydroxypropyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;hydride?
The IUPAC name of lithium;2-[3-(4-carbamoylpiperidin-1-yl)-2-hydroxypropyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;hydride (CID 173225261) is lithium;2-[3-(4-carbamoylpiperidin-1-yl)-2-hydroxypropyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;hydride.
What is the SMILES notation for lithium;2-[3-(4-carbamoylpiperidin-1-yl)-2-hydroxypropyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;hydride?
The canonical SMILES for lithium;2-[3-(4-carbamoylpiperidin-1-yl)-2-hydroxypropyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;hydride is NC(=O)C1CCN(CC(O)Cn2nc3c(c2C(=O)O)CCc2cnccc2-3)CC1.[H-].[Li+].
What is the InChIKey of lithium;2-[3-(4-carbamoylpiperidin-1-yl)-2-hydroxypropyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;hydride?
The InChIKey is MCZJRNQYLFRHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4.Li.H/c21-19(27)12-4-7-24(8-5-12)10-14(26)11-25-18(20(28)29)16-2-1-13-9-22-6-3-15(13)17(16)23-25;;/h3,6,9,12,14,26H,1-2,4-5,7-8,10-11H2,(H2,21,27)(H,28,29);;/q;+1;-1.
What are the key properties of lithium;2-[3-(4-carbamoylpiperidin-1-yl)-2-hydroxypropyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;hydride?
lithium;2-[3-(4-carbamoylpiperidin-1-yl)-2-hydroxypropyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;hydride has a molecular weight of 407.40 g/mol, XLogP of -2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-[3-(4-carbamoylpiperidin-1-yl)-2-hydroxypropyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;hydride is sourced from PubChem (CID 173225261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).