1-[(9S)-7-acetyl-9-hydroxy-1-methyl-5-phenyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone

C18H24N2O3 — CID 40635155

IUPAC1-[(9S)-7-acetyl-9-hydroxy-1-methyl-5-phenyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone
SMILESCC(=O)N1CC2(C)CN(C(C)=O)CC(c3ccccc3)(C1)[C@H]2O
InChIInChI=1S/C18H24N2O3/c1-13(21)19-9-17(3)10-20(14(2)22)12-18(11-19,16(17)23)15-7-5-4-6-8-15/h4-8,16,23H,9-12H2,1-3H3/t16-,17?,18?/m0/s1
InChIKeyNBZHJQULXNTYIQ-AOCRQIFASA-N
MW316.40 g/mol
LogP1.02
Rot. Bonds1

About 1-[(9S)-7-acetyl-9-hydroxy-1-methyl-5-phenyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone

1-[(9S)-7-acetyl-9-hydroxy-1-methyl-5-phenyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone (PubChem CID 40635155) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-[(9S)-7-acetyl-9-hydroxy-1-methyl-5-phenyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(9S)-7-acetyl-9-hydroxy-1-methyl-5-phenyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone
PubChem CID40635155
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name1-[(9S)-7-acetyl-9-hydroxy-1-methyl-5-phenyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone
SMILESCC(=O)N1CC2(C)CN(C(C)=O)CC(c3ccccc3)(C1)[C@H]2O
InChIInChI=1S/C18H24N2O3/c1-13(21)19-9-17(3)10-20(14(2)22)12-18(11-19,16(17)23)15-7-5-4-6-8-15/h4-8,16,23H,9-12H2,1-3H3/t16-,17?,18?/m0/s1
InChIKeyNBZHJQULXNTYIQ-AOCRQIFASA-N
XLogP1.02
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(9S)-7-acetyl-9-hydroxy-1-methyl-5-phenyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone with MolForge

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Related Compounds

(6S)-2-(2-hydroxyphenyl)-5-methyl-7-phenyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol
CID 51695867
1-[(3aR,7aS)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]ethanone
CID 124522375
1-[(3aR,7aR)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]ethanone
CID 98779316
1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanone
CID 131655550
(5S,9S)-3-benzyl-1-methyl-5-phenyl-3,7-diazabicyclo[3.3.1]nonan-9-ol
CID 71963680
1-(4-methoxy-4-phenylpiperidin-1-yl)ethanone
CID 126758606
(3R)-1-(1-acetyl-4-phenylpiperidine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 97324717
tert-butyl 7-benzyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490278
[9-hydroxy-7-(1H-indole-3-carbonyl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(1H-indol-3-yl)methanone
CID 39378328
1-[4-[[(1S)-2,2-dimethyl-1-phenylcyclopropyl]methyl-methylamino]piperidin-1-yl]ethanone
CID 95119683
1-[(5S)-2,5-dimethyl-5-phenyl-4H-imidazol-3-yl]ethanone
CID 164677804
ethane;1-(1-methyl-4-phenylpiperidin-4-yl)ethanone
CID 142234694

Frequently Asked Questions

What is the IUPAC name of 1-[(9S)-7-acetyl-9-hydroxy-1-methyl-5-phenyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone?
The IUPAC name of 1-[(9S)-7-acetyl-9-hydroxy-1-methyl-5-phenyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone (CID 40635155) is 1-[(9S)-7-acetyl-9-hydroxy-1-methyl-5-phenyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone.
What is the SMILES notation for 1-[(9S)-7-acetyl-9-hydroxy-1-methyl-5-phenyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone?
The canonical SMILES for 1-[(9S)-7-acetyl-9-hydroxy-1-methyl-5-phenyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone is CC(=O)N1CC2(C)CN(C(C)=O)CC(c3ccccc3)(C1)[C@H]2O.
What is the InChIKey of 1-[(9S)-7-acetyl-9-hydroxy-1-methyl-5-phenyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone?
The InChIKey is NBZHJQULXNTYIQ-AOCRQIFASA-N. The full InChI is InChI=1S/C18H24N2O3/c1-13(21)19-9-17(3)10-20(14(2)22)12-18(11-19,16(17)23)15-7-5-4-6-8-15/h4-8,16,23H,9-12H2,1-3H3/t16-,17?,18?/m0/s1.
What are the key properties of 1-[(9S)-7-acetyl-9-hydroxy-1-methyl-5-phenyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone?
1-[(9S)-7-acetyl-9-hydroxy-1-methyl-5-phenyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone has a molecular weight of 316.40 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9S)-7-acetyl-9-hydroxy-1-methyl-5-phenyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone is sourced from PubChem (CID 40635155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).