[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]-4-methylpiperidin-4-yl]carbamic acid

C18H24N4O4 — CID 68600840

IUPAC[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]-4-methylpiperidin-4-yl]carbamic acid
SMILESCC1(NC(=O)O)CCN(C[C@@H]2CN3C(=O)CCc4ccc(=O)n2c43)CC1
InChIInChI=1S/C18H24N4O4/c1-18(19-17(25)26)6-8-20(9-7-18)10-13-11-21-14(23)4-2-12-3-5-15(24)22(13)16(12)21/h3,5,13,19H,2,4,6-11H2,1H3,(H,25,26)/t13-/m1/s1
InChIKeyAGOXSHLFVFRNEQ-CYBMUJFWSA-N
MW360.41 g/mol
LogP0.80
Rot. Bonds3

About [1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]-4-methylpiperidin-4-yl]carbamic acid

[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]-4-methylpiperidin-4-yl]carbamic acid (PubChem CID 68600840) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is [1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]-4-methylpiperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]-4-methylpiperidin-4-yl]carbamic acid
PubChem CID68600840
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]-4-methylpiperidin-4-yl]carbamic acid
SMILESCC1(NC(=O)O)CCN(C[C@@H]2CN3C(=O)CCc4ccc(=O)n2c43)CC1
InChIInChI=1S/C18H24N4O4/c1-18(19-17(25)26)6-8-20(9-7-18)10-13-11-21-14(23)4-2-12-3-5-15(24)22(13)16(12)21/h3,5,13,19H,2,4,6-11H2,1H3,(H,25,26)/t13-/m1/s1
InChIKeyAGOXSHLFVFRNEQ-CYBMUJFWSA-N
XLogP0.80
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]-4-methylpiperidin-4-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]-4-methylpiperidin-4-yl]carbamic acid?
The IUPAC name of [1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]-4-methylpiperidin-4-yl]carbamic acid (CID 68600840) is [1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]-4-methylpiperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]-4-methylpiperidin-4-yl]carbamic acid?
The canonical SMILES for [1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]-4-methylpiperidin-4-yl]carbamic acid is CC1(NC(=O)O)CCN(C[C@@H]2CN3C(=O)CCc4ccc(=O)n2c43)CC1.
What is the InChIKey of [1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]-4-methylpiperidin-4-yl]carbamic acid?
The InChIKey is AGOXSHLFVFRNEQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-18(19-17(25)26)6-8-20(9-7-18)10-13-11-21-14(23)4-2-12-3-5-15(24)22(13)16(12)21/h3,5,13,19H,2,4,6-11H2,1H3,(H,25,26)/t13-/m1/s1.
What are the key properties of [1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]-4-methylpiperidin-4-yl]carbamic acid?
[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]-4-methylpiperidin-4-yl]carbamic acid has a molecular weight of 360.41 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]-4-methylpiperidin-4-yl]carbamic acid is sourced from PubChem (CID 68600840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).