[4-(4-chloro-2-methylphenyl)-3-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

C25H30ClNO2 — CID 46890615

IUPAC[4-(4-chloro-2-methylphenyl)-3-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1ccc(Cl)cc1C
InChIInChI=1S/C25H30ClNO2/c1-16-10-18(26)7-9-20(16)21-8-6-17(11-22(21)29-5)23(28)27-15-25(4)13-19(27)12-24(2,3)14-25/h6-11,19H,12-15H2,1-5H3/t19-,25-/m1/s1
InChIKeyMVJHCHSVFFDHAX-KBMIEXCESA-N
MW411.97 g/mol
LogP6.36
Rot. Bonds3

About [4-(4-chloro-2-methylphenyl)-3-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

[4-(4-chloro-2-methylphenyl)-3-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (PubChem CID 46890615) has the molecular formula C25H30ClNO2 and a molecular weight of 411.97 g/mol. Its IUPAC name is [4-(4-chloro-2-methylphenyl)-3-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.

Molecular Properties

Compound Name[4-(4-chloro-2-methylphenyl)-3-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
PubChem CID46890615
Molecular FormulaC25H30ClNO2
Molecular Weight411.97 g/mol
Exact Mass411.20
IUPAC Name[4-(4-chloro-2-methylphenyl)-3-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1ccc(Cl)cc1C
InChIInChI=1S/C25H30ClNO2/c1-16-10-18(26)7-9-20(16)21-8-6-17(11-22(21)29-5)23(28)27-15-25(4)13-19(27)12-24(2,3)14-25/h6-11,19H,12-15H2,1-5H3/t19-,25-/m1/s1
InChIKeyMVJHCHSVFFDHAX-KBMIEXCESA-N
XLogP6.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.97
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-2-methylphenyl)-3-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The IUPAC name of [4-(4-chloro-2-methylphenyl)-3-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (CID 46890615) is [4-(4-chloro-2-methylphenyl)-3-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.
What is the SMILES notation for [4-(4-chloro-2-methylphenyl)-3-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The canonical SMILES for [4-(4-chloro-2-methylphenyl)-3-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1ccc(Cl)cc1C.
What is the InChIKey of [4-(4-chloro-2-methylphenyl)-3-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The InChIKey is MVJHCHSVFFDHAX-KBMIEXCESA-N. The full InChI is InChI=1S/C25H30ClNO2/c1-16-10-18(26)7-9-20(16)21-8-6-17(11-22(21)29-5)23(28)27-15-25(4)13-19(27)12-24(2,3)14-25/h6-11,19H,12-15H2,1-5H3/t19-,25-/m1/s1.
What are the key properties of [4-(4-chloro-2-methylphenyl)-3-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
[4-(4-chloro-2-methylphenyl)-3-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone has a molecular weight of 411.97 g/mol, XLogP of 6.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-2-methylphenyl)-3-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is sourced from PubChem (CID 46890615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).