(1R,3S,4S,7S,10R)-1-(anthracen-9-ylmethyl)-10-methyl-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane

C30H31N2O+ — CID 53343174

IUPAC(1R,3S,4S,7S,10R)-1-(anthracen-9-ylmethyl)-10-methyl-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(Cc1c2ccccc2cc2ccccc12)CC3
InChIInChI=1S/C30H31N2O/c1-30-23-13-14-27(30)28(33-29-12-6-7-16-31-29)20-32(30,17-15-23)19-26-24-10-4-2-8-21(24)18-22-9-3-5-11-25(22)26/h2-12,16,18,23,27-28H,13-15,17,19-20H2,1H3/q+1/t23-,27+,28+,30+,32+/m0/s1
InChIKeyYOKHSKQCMYVWIN-XQXVZJNSSA-N
MW435.59 g/mol
LogP6.35
Rot. Bonds4

About (1R,3S,4S,7S,10R)-1-(anthracen-9-ylmethyl)-10-methyl-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane

(1R,3S,4S,7S,10R)-1-(anthracen-9-ylmethyl)-10-methyl-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane (PubChem CID 53343174) has the molecular formula C30H31N2O+ and a molecular weight of 435.59 g/mol. Its IUPAC name is (1R,3S,4S,7S,10R)-1-(anthracen-9-ylmethyl)-10-methyl-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane.

Molecular Properties

Compound Name(1R,3S,4S,7S,10R)-1-(anthracen-9-ylmethyl)-10-methyl-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane
PubChem CID53343174
Molecular FormulaC30H31N2O+
Molecular Weight435.59 g/mol
Exact Mass435.24
IUPAC Name(1R,3S,4S,7S,10R)-1-(anthracen-9-ylmethyl)-10-methyl-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(Cc1c2ccccc2cc2ccccc12)CC3
InChIInChI=1S/C30H31N2O/c1-30-23-13-14-27(30)28(33-29-12-6-7-16-31-29)20-32(30,17-15-23)19-26-24-10-4-2-8-21(24)18-22-9-3-5-11-25(22)26/h2-12,16,18,23,27-28H,13-15,17,19-20H2,1H3/q+1/t23-,27+,28+,30+,32+/m0/s1
InChIKeyYOKHSKQCMYVWIN-XQXVZJNSSA-N
XLogP6.35
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1R,3S,4S,7S,10R)-1-(anthracen-9-ylmethyl)-10-methyl-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,7S,10R)-1-(anthracen-9-ylmethyl)-10-methyl-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane?
The IUPAC name of (1R,3S,4S,7S,10R)-1-(anthracen-9-ylmethyl)-10-methyl-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane (CID 53343174) is (1R,3S,4S,7S,10R)-1-(anthracen-9-ylmethyl)-10-methyl-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane.
What is the SMILES notation for (1R,3S,4S,7S,10R)-1-(anthracen-9-ylmethyl)-10-methyl-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane?
The canonical SMILES for (1R,3S,4S,7S,10R)-1-(anthracen-9-ylmethyl)-10-methyl-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(Cc1c2ccccc2cc2ccccc12)CC3.
What is the InChIKey of (1R,3S,4S,7S,10R)-1-(anthracen-9-ylmethyl)-10-methyl-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane?
The InChIKey is YOKHSKQCMYVWIN-XQXVZJNSSA-N. The full InChI is InChI=1S/C30H31N2O/c1-30-23-13-14-27(30)28(33-29-12-6-7-16-31-29)20-32(30,17-15-23)19-26-24-10-4-2-8-21(24)18-22-9-3-5-11-25(22)26/h2-12,16,18,23,27-28H,13-15,17,19-20H2,1H3/q+1/t23-,27+,28+,30+,32+/m0/s1.
What are the key properties of (1R,3S,4S,7S,10R)-1-(anthracen-9-ylmethyl)-10-methyl-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane?
(1R,3S,4S,7S,10R)-1-(anthracen-9-ylmethyl)-10-methyl-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane has a molecular weight of 435.59 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,7S,10R)-1-(anthracen-9-ylmethyl)-10-methyl-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane is sourced from PubChem (CID 53343174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).