3-(4-chloro-3-methoxyphenyl)-8-[(4-methoxy-2,3-dimethylphenyl)methyl]-8-azabicyclo[3.2.1]octane

C24H30ClNO2 — CID 69349308

IUPAC3-(4-chloro-3-methoxyphenyl)-8-[(4-methoxy-2,3-dimethylphenyl)methyl]-8-azabicyclo[3.2.1]octane
SMILESCOc1cc(C2CC3CCC(C2)N3Cc2ccc(OC)c(C)c2C)ccc1Cl
InChIInChI=1S/C24H30ClNO2/c1-15-16(2)23(27-3)10-6-18(15)14-26-20-7-8-21(26)12-19(11-20)17-5-9-22(25)24(13-17)28-4/h5-6,9-10,13,19-21H,7-8,11-12,14H2,1-4H3
InChIKeyNXDYBDVTGQASJP-UHFFFAOYSA-N
MW399.96 g/mol
LogP5.88
Rot. Bonds5

About 3-(4-chloro-3-methoxyphenyl)-8-[(4-methoxy-2,3-dimethylphenyl)methyl]-8-azabicyclo[3.2.1]octane

3-(4-chloro-3-methoxyphenyl)-8-[(4-methoxy-2,3-dimethylphenyl)methyl]-8-azabicyclo[3.2.1]octane (PubChem CID 69349308) has the molecular formula C24H30ClNO2 and a molecular weight of 399.96 g/mol. Its IUPAC name is 3-(4-chloro-3-methoxyphenyl)-8-[(4-methoxy-2,3-dimethylphenyl)methyl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(4-chloro-3-methoxyphenyl)-8-[(4-methoxy-2,3-dimethylphenyl)methyl]-8-azabicyclo[3.2.1]octane
PubChem CID69349308
Molecular FormulaC24H30ClNO2
Molecular Weight399.96 g/mol
Exact Mass399.20
IUPAC Name3-(4-chloro-3-methoxyphenyl)-8-[(4-methoxy-2,3-dimethylphenyl)methyl]-8-azabicyclo[3.2.1]octane
SMILESCOc1cc(C2CC3CCC(C2)N3Cc2ccc(OC)c(C)c2C)ccc1Cl
InChIInChI=1S/C24H30ClNO2/c1-15-16(2)23(27-3)10-6-18(15)14-26-20-7-8-21(26)12-19(11-20)17-5-9-22(25)24(13-17)28-4/h5-6,9-10,13,19-21H,7-8,11-12,14H2,1-4H3
InChIKeyNXDYBDVTGQASJP-UHFFFAOYSA-N
XLogP5.88
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.96
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methoxyphenyl)-8-[(4-methoxy-2,3-dimethylphenyl)methyl]-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-(4-chloro-3-methoxyphenyl)-8-[(4-methoxy-2,3-dimethylphenyl)methyl]-8-azabicyclo[3.2.1]octane (CID 69349308) is 3-(4-chloro-3-methoxyphenyl)-8-[(4-methoxy-2,3-dimethylphenyl)methyl]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(4-chloro-3-methoxyphenyl)-8-[(4-methoxy-2,3-dimethylphenyl)methyl]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-(4-chloro-3-methoxyphenyl)-8-[(4-methoxy-2,3-dimethylphenyl)methyl]-8-azabicyclo[3.2.1]octane is COc1cc(C2CC3CCC(C2)N3Cc2ccc(OC)c(C)c2C)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-methoxyphenyl)-8-[(4-methoxy-2,3-dimethylphenyl)methyl]-8-azabicyclo[3.2.1]octane?
The InChIKey is NXDYBDVTGQASJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClNO2/c1-15-16(2)23(27-3)10-6-18(15)14-26-20-7-8-21(26)12-19(11-20)17-5-9-22(25)24(13-17)28-4/h5-6,9-10,13,19-21H,7-8,11-12,14H2,1-4H3.
What are the key properties of 3-(4-chloro-3-methoxyphenyl)-8-[(4-methoxy-2,3-dimethylphenyl)methyl]-8-azabicyclo[3.2.1]octane?
3-(4-chloro-3-methoxyphenyl)-8-[(4-methoxy-2,3-dimethylphenyl)methyl]-8-azabicyclo[3.2.1]octane has a molecular weight of 399.96 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methoxyphenyl)-8-[(4-methoxy-2,3-dimethylphenyl)methyl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 69349308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).