(7S,8R)-8-(4-methoxyphenyl)-N-[(3-methyl-4-pyridinyl)methyl]bicyclo[4.2.0]octan-7-amine

C22H28N2O — CID 110216273

IUPAC(7S,8R)-8-(4-methoxyphenyl)-N-[(3-methyl-4-pyridinyl)methyl]bicyclo[4.2.0]octan-7-amine
SMILESCOc1ccc([C@H]2C3CCCCC3[C@@H]2NCc2ccncc2C)cc1
InChIInChI=1S/C22H28N2O/c1-15-13-23-12-11-17(15)14-24-22-20-6-4-3-5-19(20)21(22)16-7-9-18(25-2)10-8-16/h7-13,19-22,24H,3-6,14H2,1-2H3/t19?,20?,21-,22-/m0/s1
InChIKeyWHHIBUCIOMXLPE-UJKMTWAASA-N
MW336.48 g/mol
LogP4.46
Rot. Bonds5

About (7S,8R)-8-(4-methoxyphenyl)-N-[(3-methyl-4-pyridinyl)methyl]bicyclo[4.2.0]octan-7-amine

(7S,8R)-8-(4-methoxyphenyl)-N-[(3-methyl-4-pyridinyl)methyl]bicyclo[4.2.0]octan-7-amine (PubChem CID 110216273) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is (7S,8R)-8-(4-methoxyphenyl)-N-[(3-methyl-4-pyridinyl)methyl]bicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound Name(7S,8R)-8-(4-methoxyphenyl)-N-[(3-methyl-4-pyridinyl)methyl]bicyclo[4.2.0]octan-7-amine
PubChem CID110216273
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name(7S,8R)-8-(4-methoxyphenyl)-N-[(3-methyl-4-pyridinyl)methyl]bicyclo[4.2.0]octan-7-amine
SMILESCOc1ccc([C@H]2C3CCCCC3[C@@H]2NCc2ccncc2C)cc1
InChIInChI=1S/C22H28N2O/c1-15-13-23-12-11-17(15)14-24-22-20-6-4-3-5-19(20)21(22)16-7-9-18(25-2)10-8-16/h7-13,19-22,24H,3-6,14H2,1-2H3/t19?,20?,21-,22-/m0/s1
InChIKeyWHHIBUCIOMXLPE-UJKMTWAASA-N
XLogP4.46
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (7S,8R)-8-(4-methoxyphenyl)-N-[(3-methyl-4-pyridinyl)methyl]bicyclo[4.2.0]octan-7-amine with MolForge

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Related Compounds

(1R,5S,6R,7S)-N-[(3-methyl-4-pyridinyl)methyl]-7-phenylbicyclo[3.2.0]heptan-6-amine
CID 51587201
(1R,6R,7S,8R)-N-[(2-ethylpyrimidin-5-yl)methyl]-8-(4-methoxyphenyl)bicyclo[4.2.0]octan-7-amine
CID 92589405
(7R,8S)-8-(4-chlorophenyl)-N-[(3-methyl-4-pyridinyl)methyl]bicyclo[4.2.0]octan-7-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670015
3-(4-methoxyphenyl)-N-[(3-methyl-4-pyridinyl)methyl]cyclobutan-1-amine
CID 114698616
(7S,8R)-N-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-(4-methoxyphenyl)bicyclo[4.2.0]octan-7-amine
CID 110216271
1-cyclopropyl-1-(4-methoxyphenyl)-N-[(3-methyl-4-pyridinyl)methyl]methanamine
CID 114698985
N-[(1S,6R,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-pyridin-3-ylpropanamide
CID 92596571
N-[(1R,6S,7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-3-pyridin-3-ylpropanamide
CID 92596568
(1R,6S,7S,8R)-8-(3,4-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)bicyclo[4.2.0]octan-7-amine
CID 92598133
4-hydroxy-5-[[[(1S,5R,6R,7S)-7-(4-methoxyphenyl)-6-bicyclo[3.2.0]heptanyl]amino]methyl]-2-methyl-1H-pyrimidin-6-one
CID 92564183
N-[(7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[4.2.0]octanyl]-2-methylpyridine-3-carboxamide
CID 110216229
4-methoxy-2-[[(3-methyl-4-pyridinyl)methylamino]methyl]phenol
CID 114698554

Frequently Asked Questions

What is the IUPAC name of (7S,8R)-8-(4-methoxyphenyl)-N-[(3-methyl-4-pyridinyl)methyl]bicyclo[4.2.0]octan-7-amine?
The IUPAC name of (7S,8R)-8-(4-methoxyphenyl)-N-[(3-methyl-4-pyridinyl)methyl]bicyclo[4.2.0]octan-7-amine (CID 110216273) is (7S,8R)-8-(4-methoxyphenyl)-N-[(3-methyl-4-pyridinyl)methyl]bicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for (7S,8R)-8-(4-methoxyphenyl)-N-[(3-methyl-4-pyridinyl)methyl]bicyclo[4.2.0]octan-7-amine?
The canonical SMILES for (7S,8R)-8-(4-methoxyphenyl)-N-[(3-methyl-4-pyridinyl)methyl]bicyclo[4.2.0]octan-7-amine is COc1ccc([C@H]2C3CCCCC3[C@@H]2NCc2ccncc2C)cc1.
What is the InChIKey of (7S,8R)-8-(4-methoxyphenyl)-N-[(3-methyl-4-pyridinyl)methyl]bicyclo[4.2.0]octan-7-amine?
The InChIKey is WHHIBUCIOMXLPE-UJKMTWAASA-N. The full InChI is InChI=1S/C22H28N2O/c1-15-13-23-12-11-17(15)14-24-22-20-6-4-3-5-19(20)21(22)16-7-9-18(25-2)10-8-16/h7-13,19-22,24H,3-6,14H2,1-2H3/t19?,20?,21-,22-/m0/s1.
What are the key properties of (7S,8R)-8-(4-methoxyphenyl)-N-[(3-methyl-4-pyridinyl)methyl]bicyclo[4.2.0]octan-7-amine?
(7S,8R)-8-(4-methoxyphenyl)-N-[(3-methyl-4-pyridinyl)methyl]bicyclo[4.2.0]octan-7-amine has a molecular weight of 336.48 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R)-8-(4-methoxyphenyl)-N-[(3-methyl-4-pyridinyl)methyl]bicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 110216273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).