(1R,3S,4S,7S,10R)-1-benzyl-10-methyl-3-phenylmethoxy-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane

C27H36NO+ — CID 53344327

IUPAC(1R,3S,4S,7S,10R)-1-benzyl-10-methyl-3-phenylmethoxy-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane
SMILESCC(C)[C@@]1(OCc2ccccc2)C[N@+]2(Cc3ccccc3)CC[C@@H]3CC[C@H]1[C@@]32C
InChIInChI=1S/C27H36NO/c1-21(2)27(29-19-23-12-8-5-9-13-23)20-28(18-22-10-6-4-7-11-22)17-16-24-14-15-25(27)26(24,28)3/h4-13,21,24-25H,14-20H2,1-3H3/q+1/t24-,25-,26+,27-,28+/m0/s1
InChIKeyXWLYZVUCSVNGJM-AJIIGFCHSA-N
MW390.59 g/mol
LogP5.82
Rot. Bonds6

About (1R,3S,4S,7S,10R)-1-benzyl-10-methyl-3-phenylmethoxy-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane

(1R,3S,4S,7S,10R)-1-benzyl-10-methyl-3-phenylmethoxy-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane (PubChem CID 53344327) has the molecular formula C27H36NO+ and a molecular weight of 390.59 g/mol. Its IUPAC name is (1R,3S,4S,7S,10R)-1-benzyl-10-methyl-3-phenylmethoxy-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane.

Molecular Properties

Compound Name(1R,3S,4S,7S,10R)-1-benzyl-10-methyl-3-phenylmethoxy-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane
PubChem CID53344327
Molecular FormulaC27H36NO+
Molecular Weight390.59 g/mol
Exact Mass390.28
IUPAC Name(1R,3S,4S,7S,10R)-1-benzyl-10-methyl-3-phenylmethoxy-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane
SMILESCC(C)[C@@]1(OCc2ccccc2)C[N@+]2(Cc3ccccc3)CC[C@@H]3CC[C@H]1[C@@]32C
InChIInChI=1S/C27H36NO/c1-21(2)27(29-19-23-12-8-5-9-13-23)20-28(18-22-10-6-4-7-11-22)17-16-24-14-15-25(27)26(24,28)3/h4-13,21,24-25H,14-20H2,1-3H3/q+1/t24-,25-,26+,27-,28+/m0/s1
InChIKeyXWLYZVUCSVNGJM-AJIIGFCHSA-N
XLogP5.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.59
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(1R,3S,4S,7S,8S,10R)-1-[(3,5-ditert-butylphenyl)methyl]-8,10-dimethyl-3-phenylmethoxy-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane bromide
CID 53342976
(1S,3R,6S,9R)-1-benzyl-9-methyl-1-azoniatricyclo[4.2.1.03,9]nonane bromide
CID 53341702
(1R,3S,4S,7S,10R)-10-methyl-1-(naphthalen-2-ylmethyl)-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane
CID 53342605
(1R,3S,4S,7S,8S,10R)-3-[(4-methoxyphenyl)methoxy]-8,10-dimethyl-1-(naphthalen-1-ylmethyl)-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane bromide
CID 53343380
(4R,7S)-10-methyl-1-(naphthalen-2-ylmethyl)-1-azoniatricyclo[5.2.1.04,10]decane
CID 53344319
(1R,3R,4S,7S,10R)-1-benzyl-3-(2-methoxyethoxymethoxy)-10-methyl-1-azoniatricyclo[5.2.1.04,10]decane bromide
CID 53343951
(1R,3S,4S,7S,8S,10R)-1-[(3,5-ditert-butylphenyl)methyl]-3,8,10-trimethyl-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane
CID 53342268
(1R,3R,4S,7S,8S,10R)-8,10-dimethyl-3-naphthalen-1-yl-3-phenylmethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniatricyclo[5.2.1.04,10]decane
CID 53341729
4-[[(1R,3R,4S,7S,8S,10R)-8,10-dimethyl-3-naphthalen-1-yl-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decan-1-yl]methyl]benzonitrile bromide
CID 53341730
[(1S)-1-cyclopropylethoxy]methylbenzene
CID 144674545
5-methyl-2-(2-methylpropyl)-5-phenylmethoxy-1,3-dioxane
CID 21397275
1-[(4,4-difluorocyclohexyl)methyl]-2-methyl-2-phenylmethoxypiperidine
CID 175211247

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,7S,10R)-1-benzyl-10-methyl-3-phenylmethoxy-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane?
The IUPAC name of (1R,3S,4S,7S,10R)-1-benzyl-10-methyl-3-phenylmethoxy-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane (CID 53344327) is (1R,3S,4S,7S,10R)-1-benzyl-10-methyl-3-phenylmethoxy-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane.
What is the SMILES notation for (1R,3S,4S,7S,10R)-1-benzyl-10-methyl-3-phenylmethoxy-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane?
The canonical SMILES for (1R,3S,4S,7S,10R)-1-benzyl-10-methyl-3-phenylmethoxy-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane is CC(C)[C@@]1(OCc2ccccc2)C[N@+]2(Cc3ccccc3)CC[C@@H]3CC[C@H]1[C@@]32C.
What is the InChIKey of (1R,3S,4S,7S,10R)-1-benzyl-10-methyl-3-phenylmethoxy-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane?
The InChIKey is XWLYZVUCSVNGJM-AJIIGFCHSA-N. The full InChI is InChI=1S/C27H36NO/c1-21(2)27(29-19-23-12-8-5-9-13-23)20-28(18-22-10-6-4-7-11-22)17-16-24-14-15-25(27)26(24,28)3/h4-13,21,24-25H,14-20H2,1-3H3/q+1/t24-,25-,26+,27-,28+/m0/s1.
What are the key properties of (1R,3S,4S,7S,10R)-1-benzyl-10-methyl-3-phenylmethoxy-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane?
(1R,3S,4S,7S,10R)-1-benzyl-10-methyl-3-phenylmethoxy-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane has a molecular weight of 390.59 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,7S,10R)-1-benzyl-10-methyl-3-phenylmethoxy-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane is sourced from PubChem (CID 53344327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).