8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid

C22H27N3O4 — CID 86731464

IUPAC8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ncc3c2C2CC2)CC1
InChIInChI=1S/C22H27N3O4/c1-22(2,3)29-21(28)25-10-8-24(9-11-25)18-7-6-15-12-17(20(26)27)23-13-16(15)19(18)14-4-5-14/h6-7,12-14H,4-5,8-11H2,1-3H3,(H,26,27)
InChIKeyCCIBDZGSONCODL-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.87
Rot. Bonds3

About 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid

8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid (PubChem CID 86731464) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid
PubChem CID86731464
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ncc3c2C2CC2)CC1
InChIInChI=1S/C22H27N3O4/c1-22(2,3)29-21(28)25-10-8-24(9-11-25)18-7-6-15-12-17(20(26)27)23-13-16(15)19(18)14-4-5-14/h6-7,12-14H,4-5,8-11H2,1-3H3,(H,26,27)
InChIKeyCCIBDZGSONCODL-UHFFFAOYSA-N
XLogP3.87
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid?
The IUPAC name of 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid (CID 86731464) is 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid?
The canonical SMILES for 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ncc3c2C2CC2)CC1.
What is the InChIKey of 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid?
The InChIKey is CCIBDZGSONCODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-22(2,3)29-21(28)25-10-8-24(9-11-25)18-7-6-15-12-17(20(26)27)23-13-16(15)19(18)14-4-5-14/h6-7,12-14H,4-5,8-11H2,1-3H3,(H,26,27).
What are the key properties of 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid?
8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid has a molecular weight of 397.48 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 86731464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).