(1R,3R,4S,7S,10R)-10-methyl-1-(naphthalen-2-ylmethyl)-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane

C26H29N2O+ — CID 53343958

IUPAC(1R,3R,4S,7S,10R)-10-methyl-1-(naphthalen-2-ylmethyl)-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane
SMILESC[C@@]12[C@H]3CC[C@@H]1[C@@H](Oc1ccccn1)C[N@+]2(Cc1ccc2ccccc2c1)CC3
InChIInChI=1S/C26H29N2O/c1-26-22-11-12-23(26)24(29-25-8-4-5-14-27-25)18-28(26,15-13-22)17-19-9-10-20-6-2-3-7-21(20)16-19/h2-10,14,16,22-24H,11-13,15,17-18H2,1H3/q+1/t22-,23+,24-,26+,28+/m0/s1
InChIKeyGSGQAETWGHQZOQ-QICCJJJUSA-N
MW385.53 g/mol
LogP5.20
Rot. Bonds4

About (1R,3R,4S,7S,10R)-10-methyl-1-(naphthalen-2-ylmethyl)-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane

(1R,3R,4S,7S,10R)-10-methyl-1-(naphthalen-2-ylmethyl)-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane (PubChem CID 53343958) has the molecular formula C26H29N2O+ and a molecular weight of 385.53 g/mol. Its IUPAC name is (1R,3R,4S,7S,10R)-10-methyl-1-(naphthalen-2-ylmethyl)-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane.

Molecular Properties

Compound Name(1R,3R,4S,7S,10R)-10-methyl-1-(naphthalen-2-ylmethyl)-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane
PubChem CID53343958
Molecular FormulaC26H29N2O+
Molecular Weight385.53 g/mol
Exact Mass385.23
IUPAC Name(1R,3R,4S,7S,10R)-10-methyl-1-(naphthalen-2-ylmethyl)-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane
SMILESC[C@@]12[C@H]3CC[C@@H]1[C@@H](Oc1ccccn1)C[N@+]2(Cc1ccc2ccccc2c1)CC3
InChIInChI=1S/C26H29N2O/c1-26-22-11-12-23(26)24(29-25-8-4-5-14-27-25)18-28(26,15-13-22)17-19-9-10-20-6-2-3-7-21(20)16-19/h2-10,14,16,22-24H,11-13,15,17-18H2,1H3/q+1/t22-,23+,24-,26+,28+/m0/s1
InChIKeyGSGQAETWGHQZOQ-QICCJJJUSA-N
XLogP5.20
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.53
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,7S,10R)-10-methyl-1-(naphthalen-2-ylmethyl)-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane?
The IUPAC name of (1R,3R,4S,7S,10R)-10-methyl-1-(naphthalen-2-ylmethyl)-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane (CID 53343958) is (1R,3R,4S,7S,10R)-10-methyl-1-(naphthalen-2-ylmethyl)-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane.
What is the SMILES notation for (1R,3R,4S,7S,10R)-10-methyl-1-(naphthalen-2-ylmethyl)-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane?
The canonical SMILES for (1R,3R,4S,7S,10R)-10-methyl-1-(naphthalen-2-ylmethyl)-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane is C[C@@]12[C@H]3CC[C@@H]1[C@@H](Oc1ccccn1)C[N@+]2(Cc1ccc2ccccc2c1)CC3.
What is the InChIKey of (1R,3R,4S,7S,10R)-10-methyl-1-(naphthalen-2-ylmethyl)-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane?
The InChIKey is GSGQAETWGHQZOQ-QICCJJJUSA-N. The full InChI is InChI=1S/C26H29N2O/c1-26-22-11-12-23(26)24(29-25-8-4-5-14-27-25)18-28(26,15-13-22)17-19-9-10-20-6-2-3-7-21(20)16-19/h2-10,14,16,22-24H,11-13,15,17-18H2,1H3/q+1/t22-,23+,24-,26+,28+/m0/s1.
What are the key properties of (1R,3R,4S,7S,10R)-10-methyl-1-(naphthalen-2-ylmethyl)-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane?
(1R,3R,4S,7S,10R)-10-methyl-1-(naphthalen-2-ylmethyl)-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane has a molecular weight of 385.53 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,7S,10R)-10-methyl-1-(naphthalen-2-ylmethyl)-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane is sourced from PubChem (CID 53343958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).