(3R)-3-[(4-amino-4-methylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-5,11-dione

C17H24N4O2 — CID 68596222

IUPAC(3R)-3-[(4-amino-4-methylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-5,11-dione
SMILESCC1(N)CCN(C[C@@H]2CN3C(=O)CCc4ccc(=O)n2c43)CC1
InChIInChI=1S/C17H24N4O2/c1-17(18)6-8-19(9-7-17)10-13-11-20-14(22)4-2-12-3-5-15(23)21(13)16(12)20/h3,5,13H,2,4,6-11,18H2,1H3/t13-/m1/s1
InChIKeyFNLAPEYQIJWIQT-CYBMUJFWSA-N
MW316.40 g/mol
LogP0.50
Rot. Bonds2

About (3R)-3-[(4-amino-4-methylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-5,11-dione

(3R)-3-[(4-amino-4-methylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-5,11-dione (PubChem CID 68596222) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is (3R)-3-[(4-amino-4-methylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-5,11-dione.

Molecular Properties

Compound Name(3R)-3-[(4-amino-4-methylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-5,11-dione
PubChem CID68596222
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name(3R)-3-[(4-amino-4-methylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-5,11-dione
SMILESCC1(N)CCN(C[C@@H]2CN3C(=O)CCc4ccc(=O)n2c43)CC1
InChIInChI=1S/C17H24N4O2/c1-17(18)6-8-19(9-7-17)10-13-11-20-14(22)4-2-12-3-5-15(23)21(13)16(12)20/h3,5,13H,2,4,6-11,18H2,1H3/t13-/m1/s1
InChIKeyFNLAPEYQIJWIQT-CYBMUJFWSA-N
XLogP0.50
TPSA71.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4-amino-4-methylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-5,11-dione?
The IUPAC name of (3R)-3-[(4-amino-4-methylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-5,11-dione (CID 68596222) is (3R)-3-[(4-amino-4-methylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-5,11-dione.
What is the SMILES notation for (3R)-3-[(4-amino-4-methylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-5,11-dione?
The canonical SMILES for (3R)-3-[(4-amino-4-methylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-5,11-dione is CC1(N)CCN(C[C@@H]2CN3C(=O)CCc4ccc(=O)n2c43)CC1.
What is the InChIKey of (3R)-3-[(4-amino-4-methylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-5,11-dione?
The InChIKey is FNLAPEYQIJWIQT-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-17(18)6-8-19(9-7-17)10-13-11-20-14(22)4-2-12-3-5-15(23)21(13)16(12)20/h3,5,13H,2,4,6-11,18H2,1H3/t13-/m1/s1.
What are the key properties of (3R)-3-[(4-amino-4-methylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-5,11-dione?
(3R)-3-[(4-amino-4-methylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-5,11-dione has a molecular weight of 316.40 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4-amino-4-methylpiperidin-1-yl)methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-diene-5,11-dione is sourced from PubChem (CID 68596222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).