5-butyl-2-(2-hydroxynaphthalen-1-yl)-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

C23H28N2O2 — CID 4868467

IUPAC5-butyl-2-(2-hydroxynaphthalen-1-yl)-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESCCCCC12CN3CC(C)(CN(C1)C3c1c(O)ccc3ccccc13)C2=O
InChIInChI=1S/C23H28N2O2/c1-3-4-11-23-14-24-12-22(2,21(23)27)13-25(15-23)20(24)19-17-8-6-5-7-16(17)9-10-18(19)26/h5-10,20,26H,3-4,11-15H2,1-2H3
InChIKeyZRHALYVUKOPZIQ-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.94
Rot. Bonds4

About 5-butyl-2-(2-hydroxynaphthalen-1-yl)-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

5-butyl-2-(2-hydroxynaphthalen-1-yl)-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (PubChem CID 4868467) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 5-butyl-2-(2-hydroxynaphthalen-1-yl)-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.

Molecular Properties

Compound Name5-butyl-2-(2-hydroxynaphthalen-1-yl)-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
PubChem CID4868467
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name5-butyl-2-(2-hydroxynaphthalen-1-yl)-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESCCCCC12CN3CC(C)(CN(C1)C3c1c(O)ccc3ccccc13)C2=O
InChIInChI=1S/C23H28N2O2/c1-3-4-11-23-14-24-12-22(2,21(23)27)13-25(15-23)20(24)19-17-8-6-5-7-16(17)9-10-18(19)26/h5-10,20,26H,3-4,11-15H2,1-2H3
InChIKeyZRHALYVUKOPZIQ-UHFFFAOYSA-N
XLogP3.94
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-2-hydroxyphenyl)-5-butyl-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 3734959
2-(2,4-dihydroxyphenyl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 752758
2-(1H-indol-3-yl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 899505
1-(2-propylcyclohexyl)naphthalen-2-ol
CID 139821131
(3aS,4S,7R,7aR)-5-benzyl-4-(2-hydroxynaphthalen-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol
CID 139184240
propan-2-yl 6-butyl-4-(2-hydroxynaphthalen-1-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842951
1-[(2S)-aziridin-2-yl]naphthalen-2-ol
CID 55262690
3-(2-hydroxynaphthalen-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 162403351
(3R)-4-bromo-3-(2-hydroxynaphthalen-1-yl)-2,3-dihydroinden-1-one
CID 132990926
heptane;phenanthrene
CID 157482146
5-ethyl-7-methyl-2-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 7357822
1-piperidin-2-ylnaphthalen-2-ol
CID 53391922

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-(2-hydroxynaphthalen-1-yl)-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The IUPAC name of 5-butyl-2-(2-hydroxynaphthalen-1-yl)-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (CID 4868467) is 5-butyl-2-(2-hydroxynaphthalen-1-yl)-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.
What is the SMILES notation for 5-butyl-2-(2-hydroxynaphthalen-1-yl)-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The canonical SMILES for 5-butyl-2-(2-hydroxynaphthalen-1-yl)-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is CCCCC12CN3CC(C)(CN(C1)C3c1c(O)ccc3ccccc13)C2=O.
What is the InChIKey of 5-butyl-2-(2-hydroxynaphthalen-1-yl)-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The InChIKey is ZRHALYVUKOPZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-3-4-11-23-14-24-12-22(2,21(23)27)13-25(15-23)20(24)19-17-8-6-5-7-16(17)9-10-18(19)26/h5-10,20,26H,3-4,11-15H2,1-2H3.
What are the key properties of 5-butyl-2-(2-hydroxynaphthalen-1-yl)-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
5-butyl-2-(2-hydroxynaphthalen-1-yl)-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one has a molecular weight of 364.49 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-(2-hydroxynaphthalen-1-yl)-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is sourced from PubChem (CID 4868467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).