10-[(4-aminopiperidin-1-yl)methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-triene-2,8-dione;dihydrochloride

C16H23Cl2N5O2 — CID 66839850

IUPAC10-[(4-aminopiperidin-1-yl)methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-triene-2,8-dione;dihydrochloride
SMILESCl.Cl.NC1CCN(CC2CCn3c(=O)cnc4ccc(=O)n2c43)CC1
InChIInChI=1S/C16H21N5O2.2ClH/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;;/h1-2,9,11-12H,3-8,10,17H2;2*1H
InChIKeyIZIIIJWGQVTQTO-UHFFFAOYSA-N
MW388.30 g/mol
LogP0.77
Rot. Bonds2

About 10-[(4-aminopiperidin-1-yl)methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-triene-2,8-dione;dihydrochloride

10-[(4-aminopiperidin-1-yl)methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-triene-2,8-dione;dihydrochloride (PubChem CID 66839850) has the molecular formula C16H23Cl2N5O2 and a molecular weight of 388.30 g/mol. Its IUPAC name is 10-[(4-aminopiperidin-1-yl)methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-triene-2,8-dione;dihydrochloride.

Molecular Properties

Compound Name10-[(4-aminopiperidin-1-yl)methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-triene-2,8-dione;dihydrochloride
PubChem CID66839850
Molecular FormulaC16H23Cl2N5O2
Molecular Weight388.30 g/mol
Exact Mass387.12
IUPAC Name10-[(4-aminopiperidin-1-yl)methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-triene-2,8-dione;dihydrochloride
SMILESCl.Cl.NC1CCN(CC2CCn3c(=O)cnc4ccc(=O)n2c43)CC1
InChIInChI=1S/C16H21N5O2.2ClH/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;;/h1-2,9,11-12H,3-8,10,17H2;2*1H
InChIKeyIZIIIJWGQVTQTO-UHFFFAOYSA-N
XLogP0.77
TPSA86.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.30
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 10-[(4-aminopiperidin-1-yl)methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-triene-2,8-dione;dihydrochloride with MolForge

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Related Compounds

tert-butyl N-[1-[(2,8-dioxo-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-trien-10-yl)methyl]piperidin-4-yl]carbamate
CID 86649709
(10S)-10-[[4-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-triene-2,8-dione;dihydrochloride
CID 66839828
(3R)-3-[(4-aminocyclohexyl)methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 68598126
(2R)-2-[(4-aminopiperidin-1-yl)methyl]-6-fluoro-4-thia-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
CID 68713463
2-ethyl-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 145497331
(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
2-[(4-aminopiperidin-1-yl)methyl]-5-methoxy-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
CID 131739487
(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 59351838
(2R)-2-[[4-[(5-chloro-6-methyl-3-pyridinyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 44515395
3-[[4-[(4-nitrophenyl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 44516648
(3R)-3-[[4-[(4-oxo-5-sulfanyl-1H-pyridin-2-yl)methylamino]piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 70840246
3-[(4-aminopiperidin-1-yl)methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 68684957

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-3,5(13),6-triene-2,8-dione;dihydrochloride?
The IUPAC name of 10-[(4-aminopiperidin-1-yl)methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-triene-2,8-dione;dihydrochloride (CID 66839850) is 10-[(4-aminopiperidin-1-yl)methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-triene-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-3,5(13),6-triene-2,8-dione;dihydrochloride?
The canonical SMILES for 10-[(4-aminopiperidin-1-yl)methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-triene-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-3,5(13),6-triene-2,8-dione;dihydrochloride?
The InChIKey is IZIIIJWGQVTQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2.2ClH/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;;/h1-2,9,11-12H,3-8,10,17H2;2*1H.
What are the key properties of 10-[(4-aminopiperidin-1-yl)methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-triene-2,8-dione;dihydrochloride?
10-[(4-aminopiperidin-1-yl)methyl]-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-triene-2,8-dione;dihydrochloride has a molecular weight of 388.30 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 7 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-3,5(13),6-triene-2,8-dione;dihydrochloride is sourced from PubChem (CID 66839850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).