(1S,9R)-5-[(4-hydroxyphenyl)methylamino]-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C19H23N3O2 — CID 166631804

IUPAC(1S,9R)-5-[(4-hydroxyphenyl)methylamino]-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCN1C[C@H]2C[C@@H](C1)c1ccc(NCc3ccc(O)cc3)c(=O)n1C2
InChIInChI=1S/C19H23N3O2/c1-21-10-14-8-15(12-21)18-7-6-17(19(24)22(18)11-14)20-9-13-2-4-16(23)5-3-13/h2-7,14-15,20,23H,8-12H2,1H3/t14-,15+/m1/s1
InChIKeyWSZKZZUSFVMDCN-CABCVRRESA-N
MW325.41 g/mol
LogP2.21
Rot. Bonds3

About (1S,9R)-5-[(4-hydroxyphenyl)methylamino]-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-5-[(4-hydroxyphenyl)methylamino]-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 166631804) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is (1S,9R)-5-[(4-hydroxyphenyl)methylamino]-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9R)-5-[(4-hydroxyphenyl)methylamino]-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID166631804
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name(1S,9R)-5-[(4-hydroxyphenyl)methylamino]-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCN1C[C@H]2C[C@@H](C1)c1ccc(NCc3ccc(O)cc3)c(=O)n1C2
InChIInChI=1S/C19H23N3O2/c1-21-10-14-8-15(12-21)18-7-6-17(19(24)22(18)11-14)20-9-13-2-4-16(23)5-3-13/h2-7,14-15,20,23H,8-12H2,1H3/t14-,15+/m1/s1
InChIKeyWSZKZZUSFVMDCN-CABCVRRESA-N
XLogP2.21
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,9R)-5-[(4-hydroxyphenyl)methylamino]-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

11-[(3-Hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 44828034
(1S,9R)-5-[(2-hydroxyphenyl)methylamino]-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 166634747
Chemistry 29
CID 53300326
Chemistry 86
CID 53299710
(5S)-1-[4-[(2R)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]-5-(2-methylpropyl)piperazine-2,3-dione
CID 53301809
(2S)-1-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one
CID 164642814
(1R,9S)-11-[(4-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 767388
(1R,9S)-11-[(2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 767403
2-acetamido-N-[(4-hydroxyphenyl)methyl]prop-2-enamide
CID 135085947
N-[[(1R,8R,9S)-11-[(3-fluoro-4-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide
CID 169418166
11-[(4-Hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 2857362
N-[(E)-1-(4-hydroxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 5337309

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-5-[(4-hydroxyphenyl)methylamino]-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9R)-5-[(4-hydroxyphenyl)methylamino]-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 166631804) is (1S,9R)-5-[(4-hydroxyphenyl)methylamino]-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9R)-5-[(4-hydroxyphenyl)methylamino]-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9R)-5-[(4-hydroxyphenyl)methylamino]-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CN1C[C@H]2C[C@@H](C1)c1ccc(NCc3ccc(O)cc3)c(=O)n1C2.
What is the InChIKey of (1S,9R)-5-[(4-hydroxyphenyl)methylamino]-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is WSZKZZUSFVMDCN-CABCVRRESA-N. The full InChI is InChI=1S/C19H23N3O2/c1-21-10-14-8-15(12-21)18-7-6-17(19(24)22(18)11-14)20-9-13-2-4-16(23)5-3-13/h2-7,14-15,20,23H,8-12H2,1H3/t14-,15+/m1/s1.
What are the key properties of (1S,9R)-5-[(4-hydroxyphenyl)methylamino]-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9R)-5-[(4-hydroxyphenyl)methylamino]-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 325.41 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-5-[(4-hydroxyphenyl)methylamino]-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 166631804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).