(2R)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride

C24H28ClN5O4 — CID 68598843

About (2R)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride

(2R)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride (PubChem CID 68598843) has the molecular formula C24H28ClN5O4 and a molecular weight of 485.97 g/mol. Its IUPAC name is (2R)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride.

Molecular Properties

• Compound Name: (2R)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride
• PubChem CID: 68598843
• Molecular Formula: C24H28ClN5O4
• Molecular Weight: 485.97 g/mol
• Exact Mass: 485.18
• IUPAC Name: (2R)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride
• SMILES: Cl.O=c1cnc2ccc(=O)n3c2n1C[C@H]3CN1CCC(NCc2ccc3c(c2)OCCO3)CC1
• InChI: InChI=1S/C24H27N5O4.ClH/c30-22-4-2-19-24-28(23(31)13-26-19)15-18(29(22)24)14-27-7-5-17(6-8-27)25-12-16-1-3-20-21(11-16)33-10-9-32-20;/h1-4,11,13,17-18,25H,5-10,12,14-15H2;1H/t18-;/m1./s1
• InChIKey: PVILSJVDKNJCKT-GMUIIQOCSA-N
• XLogP: 1.56
• TPSA: 90.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.97
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride?

The IUPAC name of (2R)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride (CID 68598843) is (2R)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride.

What is the SMILES notation for (2R)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride?

The canonical SMILES for (2R)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride is Cl.O=c1cnc2ccc(=O)n3c2n1C[C@H]3CN1CCC(NCc2ccc3c(c2)OCCO3)CC1.

What is the InChIKey of (2R)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride?

The InChIKey is PVILSJVDKNJCKT-GMUIIQOCSA-N. The full InChI is InChI=1S/C24H27N5O4.ClH/c30-22-4-2-19-24-28(23(31)13-26-19)15-18(29(22)24)14-27-7-5-17(6-8-27)25-12-16-1-3-20-21(11-16)33-10-9-32-20;/h1-4,11,13,17-18,25H,5-10,12,14-15H2;1H/t18-;/m1./s1.

What are the key properties of (2R)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride?

(2R)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride has a molecular weight of 485.97 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride is sourced from PubChem (CID 68598843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).