10-[(4-aminopiperidin-1-yl)methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-5(13),6-diene-2,8-dione;dihydrochloride

C16H25Cl2N5O2 — CID 66839852

IUPAC10-[(4-aminopiperidin-1-yl)methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-5(13),6-diene-2,8-dione;dihydrochloride
SMILESCl.Cl.NC1CCN(CC2CCN3C(=O)CNc4ccc(=O)n2c43)CC1
InChIInChI=1S/C16H23N5O2.2ClH/c17-11-3-6-19(7-4-11)10-12-5-8-20-15(23)9-18-13-1-2-14(22)21(12)16(13)20;;/h1-2,11-12,18H,3-10,17H2;2*1H
InChIKeyUVJUFBJFTVCZNN-UHFFFAOYSA-N
MW390.32 g/mol
LogP0.82
Rot. Bonds2

About 10-[(4-aminopiperidin-1-yl)methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-5(13),6-diene-2,8-dione;dihydrochloride

10-[(4-aminopiperidin-1-yl)methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-5(13),6-diene-2,8-dione;dihydrochloride (PubChem CID 66839852) has the molecular formula C16H25Cl2N5O2 and a molecular weight of 390.32 g/mol. Its IUPAC name is 10-[(4-aminopiperidin-1-yl)methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-5(13),6-diene-2,8-dione;dihydrochloride.

Molecular Properties

Compound Name10-[(4-aminopiperidin-1-yl)methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-5(13),6-diene-2,8-dione;dihydrochloride
PubChem CID66839852
Molecular FormulaC16H25Cl2N5O2
Molecular Weight390.32 g/mol
Exact Mass389.14
IUPAC Name10-[(4-aminopiperidin-1-yl)methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-5(13),6-diene-2,8-dione;dihydrochloride
SMILESCl.Cl.NC1CCN(CC2CCN3C(=O)CNc4ccc(=O)n2c43)CC1
InChIInChI=1S/C16H23N5O2.2ClH/c17-11-3-6-19(7-4-11)10-12-5-8-20-15(23)9-18-13-1-2-14(22)21(12)16(13)20;;/h1-2,11-12,18H,3-10,17H2;2*1H
InChIKeyUVJUFBJFTVCZNN-UHFFFAOYSA-N
XLogP0.82
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 10-[(4-aminopiperidin-1-yl)methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-5(13),6-diene-2,8-dione;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[(4-aminopiperidin-1-yl)methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-5(13),6-diene-2,8-dione;dihydrochloride?
The IUPAC name of 10-[(4-aminopiperidin-1-yl)methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-5(13),6-diene-2,8-dione;dihydrochloride (CID 66839852) is 10-[(4-aminopiperidin-1-yl)methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-5(13),6-diene-2,8-dione;dihydrochloride.
What is the SMILES notation for 10-[(4-aminopiperidin-1-yl)methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-5(13),6-diene-2,8-dione;dihydrochloride?
The canonical SMILES for 10-[(4-aminopiperidin-1-yl)methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-5(13),6-diene-2,8-dione;dihydrochloride is Cl.Cl.NC1CCN(CC2CCN3C(=O)CNc4ccc(=O)n2c43)CC1.
What is the InChIKey of 10-[(4-aminopiperidin-1-yl)methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-5(13),6-diene-2,8-dione;dihydrochloride?
The InChIKey is UVJUFBJFTVCZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2.2ClH/c17-11-3-6-19(7-4-11)10-12-5-8-20-15(23)9-18-13-1-2-14(22)21(12)16(13)20;;/h1-2,11-12,18H,3-10,17H2;2*1H.
What are the key properties of 10-[(4-aminopiperidin-1-yl)methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-5(13),6-diene-2,8-dione;dihydrochloride?
10-[(4-aminopiperidin-1-yl)methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-5(13),6-diene-2,8-dione;dihydrochloride has a molecular weight of 390.32 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(4-aminopiperidin-1-yl)methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-5(13),6-diene-2,8-dione;dihydrochloride is sourced from PubChem (CID 66839852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).