(1R,6R,7S,8R)-N-[(2-ethylpyrimidin-5-yl)methyl]-8-(4-methoxyphenyl)bicyclo[4.2.0]octan-7-amine

C22H29N3O — CID 92589405

IUPAC(1R,6R,7S,8R)-N-[(2-ethylpyrimidin-5-yl)methyl]-8-(4-methoxyphenyl)bicyclo[4.2.0]octan-7-amine
SMILESCCc1ncc(CN[C@H]2[C@@H]3CCCC[C@H]3[C@@H]2c2ccc(OC)cc2)cn1
InChIInChI=1S/C22H29N3O/c1-3-20-23-12-15(13-24-20)14-25-22-19-7-5-4-6-18(19)21(22)16-8-10-17(26-2)11-9-16/h8-13,18-19,21-22,25H,3-7,14H2,1-2H3/t18-,19-,21+,22+/m1/s1
InChIKeyNNYLJVOJAMVVOP-WKDRNLAYSA-N
MW351.49 g/mol
LogP4.11
Rot. Bonds6

About (1R,6R,7S,8R)-N-[(2-ethylpyrimidin-5-yl)methyl]-8-(4-methoxyphenyl)bicyclo[4.2.0]octan-7-amine

(1R,6R,7S,8R)-N-[(2-ethylpyrimidin-5-yl)methyl]-8-(4-methoxyphenyl)bicyclo[4.2.0]octan-7-amine (PubChem CID 92589405) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is (1R,6R,7S,8R)-N-[(2-ethylpyrimidin-5-yl)methyl]-8-(4-methoxyphenyl)bicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound Name(1R,6R,7S,8R)-N-[(2-ethylpyrimidin-5-yl)methyl]-8-(4-methoxyphenyl)bicyclo[4.2.0]octan-7-amine
PubChem CID92589405
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name(1R,6R,7S,8R)-N-[(2-ethylpyrimidin-5-yl)methyl]-8-(4-methoxyphenyl)bicyclo[4.2.0]octan-7-amine
SMILESCCc1ncc(CN[C@H]2[C@@H]3CCCC[C@H]3[C@@H]2c2ccc(OC)cc2)cn1
InChIInChI=1S/C22H29N3O/c1-3-20-23-12-15(13-24-20)14-25-22-19-7-5-4-6-18(19)21(22)16-8-10-17(26-2)11-9-16/h8-13,18-19,21-22,25H,3-7,14H2,1-2H3/t18-,19-,21+,22+/m1/s1
InChIKeyNNYLJVOJAMVVOP-WKDRNLAYSA-N
XLogP4.11
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,6R,7S,8R)-N-[(2-ethylpyrimidin-5-yl)methyl]-8-(4-methoxyphenyl)bicyclo[4.2.0]octan-7-amine?
The IUPAC name of (1R,6R,7S,8R)-N-[(2-ethylpyrimidin-5-yl)methyl]-8-(4-methoxyphenyl)bicyclo[4.2.0]octan-7-amine (CID 92589405) is (1R,6R,7S,8R)-N-[(2-ethylpyrimidin-5-yl)methyl]-8-(4-methoxyphenyl)bicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for (1R,6R,7S,8R)-N-[(2-ethylpyrimidin-5-yl)methyl]-8-(4-methoxyphenyl)bicyclo[4.2.0]octan-7-amine?
The canonical SMILES for (1R,6R,7S,8R)-N-[(2-ethylpyrimidin-5-yl)methyl]-8-(4-methoxyphenyl)bicyclo[4.2.0]octan-7-amine is CCc1ncc(CN[C@H]2[C@@H]3CCCC[C@H]3[C@@H]2c2ccc(OC)cc2)cn1.
What is the InChIKey of (1R,6R,7S,8R)-N-[(2-ethylpyrimidin-5-yl)methyl]-8-(4-methoxyphenyl)bicyclo[4.2.0]octan-7-amine?
The InChIKey is NNYLJVOJAMVVOP-WKDRNLAYSA-N. The full InChI is InChI=1S/C22H29N3O/c1-3-20-23-12-15(13-24-20)14-25-22-19-7-5-4-6-18(19)21(22)16-8-10-17(26-2)11-9-16/h8-13,18-19,21-22,25H,3-7,14H2,1-2H3/t18-,19-,21+,22+/m1/s1.
What are the key properties of (1R,6R,7S,8R)-N-[(2-ethylpyrimidin-5-yl)methyl]-8-(4-methoxyphenyl)bicyclo[4.2.0]octan-7-amine?
(1R,6R,7S,8R)-N-[(2-ethylpyrimidin-5-yl)methyl]-8-(4-methoxyphenyl)bicyclo[4.2.0]octan-7-amine has a molecular weight of 351.49 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,7S,8R)-N-[(2-ethylpyrimidin-5-yl)methyl]-8-(4-methoxyphenyl)bicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 92589405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).