(2R,6R,8R)-N-[1-(4-methoxy-3-methylsulfonylphenyl)ethyl]tricyclo[5.2.1.02,6]decan-8-amine

C20H29NO3S — CID 59969382

IUPAC(2R,6R,8R)-N-[1-(4-methoxy-3-methylsulfonylphenyl)ethyl]tricyclo[5.2.1.02,6]decan-8-amine
SMILESCOc1ccc(C(C)N[C@@H]2CC3CC2[C@@H]2CCC[C@H]32)cc1S(C)(=O)=O
InChIInChI=1S/C20H29NO3S/c1-12(13-7-8-19(24-2)20(11-13)25(3,22)23)21-18-10-14-9-17(18)16-6-4-5-15(14)16/h7-8,11-12,14-18,21H,4-6,9-10H2,1-3H3/t12?,14?,15-,16-,17?,18-/m1/s1
InChIKeyRLZBJKAOAVILAH-FMUJZYITSA-N
MW363.52 g/mol
LogP3.57
Rot. Bonds5

About (2R,6R,8R)-N-[1-(4-methoxy-3-methylsulfonylphenyl)ethyl]tricyclo[5.2.1.02,6]decan-8-amine

(2R,6R,8R)-N-[1-(4-methoxy-3-methylsulfonylphenyl)ethyl]tricyclo[5.2.1.02,6]decan-8-amine (PubChem CID 59969382) has the molecular formula C20H29NO3S and a molecular weight of 363.52 g/mol. Its IUPAC name is (2R,6R,8R)-N-[1-(4-methoxy-3-methylsulfonylphenyl)ethyl]tricyclo[5.2.1.02,6]decan-8-amine.

Molecular Properties

Compound Name(2R,6R,8R)-N-[1-(4-methoxy-3-methylsulfonylphenyl)ethyl]tricyclo[5.2.1.02,6]decan-8-amine
PubChem CID59969382
Molecular FormulaC20H29NO3S
Molecular Weight363.52 g/mol
Exact Mass363.19
IUPAC Name(2R,6R,8R)-N-[1-(4-methoxy-3-methylsulfonylphenyl)ethyl]tricyclo[5.2.1.02,6]decan-8-amine
SMILESCOc1ccc(C(C)N[C@@H]2CC3CC2[C@@H]2CCC[C@H]32)cc1S(C)(=O)=O
InChIInChI=1S/C20H29NO3S/c1-12(13-7-8-19(24-2)20(11-13)25(3,22)23)21-18-10-14-9-17(18)16-6-4-5-15(14)16/h7-8,11-12,14-18,21H,4-6,9-10H2,1-3H3/t12?,14?,15-,16-,17?,18-/m1/s1
InChIKeyRLZBJKAOAVILAH-FMUJZYITSA-N
XLogP3.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.52
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,6R,8R)-N-[1-(4-methoxy-3-methylsulfonylphenyl)ethyl]tricyclo[5.2.1.02,6]decan-8-amine with MolForge

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Related Compounds

N-[1-(4-bromophenyl)ethyl]tricyclo[5.2.1.02,6]decan-8-amine
CID 43223790
N-[(1R)-1-pyridin-3-ylethyl]tricyclo[5.2.1.02,6]decan-8-amine
CID 81407323
(1R)-1-cyclobutyl-N-[(1R)-1-(3-methoxy-4-methylsulfonylphenyl)ethyl]ethanamine
CID 97108344
(1S)-1-cyclobutyl-N-[(1S)-1-(3-methoxy-4-methylsulfonylphenyl)ethyl]ethanamine
CID 97108341
N-(2-methoxy-5-methylphenyl)tricyclo[5.2.1.02,6]decan-8-amine
CID 43503171
N-[1-(2-fluorophenyl)ethyl]tricyclo[5.2.1.02,6]decan-8-amine
CID 43223965
2-(4-methoxy-3-methylsulfonylphenyl)propanoic acid
CID 117399322
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylcyclohexan-1-amine
CID 43194983
(1R,6S)-N-[1-(3,4-dichlorophenyl)ethyl]bicyclo[4.1.0]heptan-2-amine
CID 112739956
[2-[1-(3-fluoro-4-methoxyphenyl)ethylamino]cyclopentyl]methanol
CID 103786056
N-[1-(3,4-dimethoxyphenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine
CID 61174689
N-[1-(4-bromophenyl)propyl]tricyclo[5.2.1.02,6]decan-8-amine
CID 43223945

Frequently Asked Questions

What is the IUPAC name of (2R,6R,8R)-N-[1-(4-methoxy-3-methylsulfonylphenyl)ethyl]tricyclo[5.2.1.02,6]decan-8-amine?
The IUPAC name of (2R,6R,8R)-N-[1-(4-methoxy-3-methylsulfonylphenyl)ethyl]tricyclo[5.2.1.02,6]decan-8-amine (CID 59969382) is (2R,6R,8R)-N-[1-(4-methoxy-3-methylsulfonylphenyl)ethyl]tricyclo[5.2.1.02,6]decan-8-amine.
What is the SMILES notation for (2R,6R,8R)-N-[1-(4-methoxy-3-methylsulfonylphenyl)ethyl]tricyclo[5.2.1.02,6]decan-8-amine?
The canonical SMILES for (2R,6R,8R)-N-[1-(4-methoxy-3-methylsulfonylphenyl)ethyl]tricyclo[5.2.1.02,6]decan-8-amine is COc1ccc(C(C)N[C@@H]2CC3CC2[C@@H]2CCC[C@H]32)cc1S(C)(=O)=O.
What is the InChIKey of (2R,6R,8R)-N-[1-(4-methoxy-3-methylsulfonylphenyl)ethyl]tricyclo[5.2.1.02,6]decan-8-amine?
The InChIKey is RLZBJKAOAVILAH-FMUJZYITSA-N. The full InChI is InChI=1S/C20H29NO3S/c1-12(13-7-8-19(24-2)20(11-13)25(3,22)23)21-18-10-14-9-17(18)16-6-4-5-15(14)16/h7-8,11-12,14-18,21H,4-6,9-10H2,1-3H3/t12?,14?,15-,16-,17?,18-/m1/s1.
What are the key properties of (2R,6R,8R)-N-[1-(4-methoxy-3-methylsulfonylphenyl)ethyl]tricyclo[5.2.1.02,6]decan-8-amine?
(2R,6R,8R)-N-[1-(4-methoxy-3-methylsulfonylphenyl)ethyl]tricyclo[5.2.1.02,6]decan-8-amine has a molecular weight of 363.52 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,8R)-N-[1-(4-methoxy-3-methylsulfonylphenyl)ethyl]tricyclo[5.2.1.02,6]decan-8-amine is sourced from PubChem (CID 59969382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).