(2R)-2-[(4-aminopiperidin-1-yl)methyl]-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

C17H22N4O2 — CID 58506925

IUPAC(2R)-2-[(4-aminopiperidin-1-yl)methyl]-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
SMILESCc1cc(=O)n2c3c1ccc(=O)n3[C@H](CN1CCC(N)CC1)C2
InChIInChI=1S/C17H22N4O2/c1-11-8-16(23)20-10-13(9-19-6-4-12(18)5-7-19)21-15(22)3-2-14(11)17(20)21/h2-3,8,12-13H,4-7,9-10,18H2,1H3/t13-/m1/s1
InChIKeyWBEXXNKCZLYZQD-CYBMUJFWSA-N
MW314.39 g/mol
LogP0.45
Rot. Bonds2

About (2R)-2-[(4-aminopiperidin-1-yl)methyl]-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

(2R)-2-[(4-aminopiperidin-1-yl)methyl]-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione (PubChem CID 58506925) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (2R)-2-[(4-aminopiperidin-1-yl)methyl]-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione.

Molecular Properties

Compound Name(2R)-2-[(4-aminopiperidin-1-yl)methyl]-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
PubChem CID58506925
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name(2R)-2-[(4-aminopiperidin-1-yl)methyl]-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
SMILESCc1cc(=O)n2c3c1ccc(=O)n3[C@H](CN1CCC(N)CC1)C2
InChIInChI=1S/C17H22N4O2/c1-11-8-16(23)20-10-13(9-19-6-4-12(18)5-7-19)21-15(22)3-2-14(11)17(20)21/h2-3,8,12-13H,4-7,9-10,18H2,1H3/t13-/m1/s1
InChIKeyWBEXXNKCZLYZQD-CYBMUJFWSA-N
XLogP0.45
TPSA73.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(2-oxoimidazolidin-1-yl)piperidine-1-carboxamide
CID 72048486
N-(1-{[(2R)-4,9-Dioxo-1,2,8,9-tetrahydro-4H,7H-imidazo[1,2,3-ij]-1,8-naphthyridin-2-yl]methyl}-4-methyl-4-piperidinyl)-2,2,2-trifluoroacetamide
CID 86642104
N-(1-{[(1R)-4,9-Dioxo-1,2-dihydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridin-1-yl]methyl}-4-methyl-4-piperidinyl)-2,2,2-trifluoroacetamide
CID 86642105
2-[[4-[[(E,4Z)-4-ethylidene-6-fluorohept-5-enyl]amino]piperidin-1-yl]methyl]-2,3-dihydro-1H-imidazo[1,2-a]pyridin-5-one
CID 143896404
3-[[4-[[(E,2E)-2-ethylidene-4-fluoro-5-methylidenehept-3-enyl]amino]piperidin-1-yl]methyl]-11-methylidene-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-5-one
CID 143896377
N-[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinolin-6-yl]pyrrolidine-1-carboxamide
CID 134076214
1-[(4-Amino-1-piperidinyl)methyl]-1,2-dihydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridine-4,9-dione
CID 58001722
1,1-Dimethylethyl {1-[(4,9-dioxo-1,2,8,9-tetrahydro-4H,7H-imidazo[1,2,3-ij]-1,8-naphthyridin-2-yl)methyl]-4-piperidinyl}carbamate
CID 58001733
(1R)-1-[(4-amino-1-piperidinyl)methyl]-1,2-dihydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridine-4,9-dione
CID 58001796
1,1-Dimethylethyl {1-[(4,9-dioxo-1,2-dihydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridin-1-yl)methyl]-4-piperidinyl}carbamate
CID 58001798
1,1-dimethylethyl (1-{[(2R)-4,9-dioxo-1,2,8,9-tetrahydro-4H,7H-imidazo[1,2,3-ij]-1,8-naphthyridin-2-yl]methyl}-4-piperidinyl)carbamate
CID 58200884
(2R)-2-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 58200889

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-aminopiperidin-1-yl)methyl]-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The IUPAC name of (2R)-2-[(4-aminopiperidin-1-yl)methyl]-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione (CID 58506925) is (2R)-2-[(4-aminopiperidin-1-yl)methyl]-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione.
What is the SMILES notation for (2R)-2-[(4-aminopiperidin-1-yl)methyl]-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The canonical SMILES for (2R)-2-[(4-aminopiperidin-1-yl)methyl]-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione is Cc1cc(=O)n2c3c1ccc(=O)n3[C@H](CN1CCC(N)CC1)C2.
What is the InChIKey of (2R)-2-[(4-aminopiperidin-1-yl)methyl]-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The InChIKey is WBEXXNKCZLYZQD-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-11-8-16(23)20-10-13(9-19-6-4-12(18)5-7-19)21-15(22)3-2-14(11)17(20)21/h2-3,8,12-13H,4-7,9-10,18H2,1H3/t13-/m1/s1.
What are the key properties of (2R)-2-[(4-aminopiperidin-1-yl)methyl]-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
(2R)-2-[(4-aminopiperidin-1-yl)methyl]-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione has a molecular weight of 314.39 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-aminopiperidin-1-yl)methyl]-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione is sourced from PubChem (CID 58506925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).