(3R)-3-[4-amino-3-[7-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-benzodioxol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid

C29H29N7O5 — CID 175332972

About (3R)-3-[4-amino-3-[7-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-benzodioxol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid

(3R)-3-[4-amino-3-[7-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-benzodioxol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid (PubChem CID 175332972) has the molecular formula C29H29N7O5 and a molecular weight of 555.60 g/mol. Its IUPAC name is (3R)-3-[4-amino-3-[7-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-benzodioxol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[4-amino-3-[7-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-benzodioxol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
• PubChem CID: 175332972
• Molecular Formula: C29H29N7O5
• Molecular Weight: 555.60 g/mol
• Exact Mass: 555.22
• IUPAC Name: (3R)-3-[4-amino-3-[7-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-benzodioxol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
• SMILES: Nc1ncnc2c1c(-c1ccc(NC(=O)c3cccc4c3CCCC4)c3c1OCO3)nn2[C@@H]1CCCN(C(=O)O)C1
• InChI: InChI=1S/C29H29N7O5/c30-26-22-23(34-36(27(22)32-14-31-26)17-7-4-12-35(13-17)29(38)39)20-10-11-21(25-24(20)40-15-41-25)33-28(37)19-9-3-6-16-5-1-2-8-18(16)19/h3,6,9-11,14,17H,1-2,4-5,7-8,12-13,15H2,(H,33,37)(H,38,39)(H2,30,31,32)/t17-/m1/s1
• InChIKey: DZOQIXYMGGZHPT-QGZVFWFLSA-N
• XLogP: 4.25
• TPSA: 157.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.60
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-amino-3-[7-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-benzodioxol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?

The IUPAC name of (3R)-3-[4-amino-3-[7-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-benzodioxol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid (CID 175332972) is (3R)-3-[4-amino-3-[7-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-benzodioxol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid.

What is the SMILES notation for (3R)-3-[4-amino-3-[7-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-benzodioxol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?

The canonical SMILES for (3R)-3-[4-amino-3-[7-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-benzodioxol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid is Nc1ncnc2c1c(-c1ccc(NC(=O)c3cccc4c3CCCC4)c3c1OCO3)nn2[C@@H]1CCCN(C(=O)O)C1.

What is the InChIKey of (3R)-3-[4-amino-3-[7-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-benzodioxol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?

The InChIKey is DZOQIXYMGGZHPT-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H29N7O5/c30-26-22-23(34-36(27(22)32-14-31-26)17-7-4-12-35(13-17)29(38)39)20-10-11-21(25-24(20)40-15-41-25)33-28(37)19-9-3-6-16-5-1-2-8-18(16)19/h3,6,9-11,14,17H,1-2,4-5,7-8,12-13,15H2,(H,33,37)(H,38,39)(H2,30,31,32)/t17-/m1/s1.

What are the key properties of (3R)-3-[4-amino-3-[7-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-benzodioxol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?

(3R)-3-[4-amino-3-[7-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-benzodioxol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 555.60 g/mol, XLogP of 4.25, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-amino-3-[7-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-1,3-benzodioxol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175332972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).