(7R,8S)-N-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-phenylbicyclo[4.2.0]octan-7-amine

C22H29N3O — CID 46955911

IUPAC(7R,8S)-N-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-phenylbicyclo[4.2.0]octan-7-amine
SMILESCOCCc1ncc(CN[C@@H]2C3CCCCC3[C@H]2c2ccccc2)cn1
InChIInChI=1S/C22H29N3O/c1-26-12-11-20-23-13-16(14-24-20)15-25-22-19-10-6-5-9-18(19)21(22)17-7-3-2-4-8-17/h2-4,7-8,13-14,18-19,21-22,25H,5-6,9-12,15H2,1H3/t18?,19?,21-,22-/m1/s1
InChIKeyYKSBZZSRYMGFJO-SLMMIHQXSA-N
MW351.49 g/mol
LogP3.73
Rot. Bonds7

About (7R,8S)-N-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-phenylbicyclo[4.2.0]octan-7-amine

(7R,8S)-N-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-phenylbicyclo[4.2.0]octan-7-amine (PubChem CID 46955911) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is (7R,8S)-N-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-phenylbicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound Name(7R,8S)-N-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-phenylbicyclo[4.2.0]octan-7-amine
PubChem CID46955911
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name(7R,8S)-N-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-phenylbicyclo[4.2.0]octan-7-amine
SMILESCOCCc1ncc(CN[C@@H]2C3CCCCC3[C@H]2c2ccccc2)cn1
InChIInChI=1S/C22H29N3O/c1-26-12-11-20-23-13-16(14-24-20)15-25-22-19-10-6-5-9-18(19)21(22)17-7-3-2-4-8-17/h2-4,7-8,13-14,18-19,21-22,25H,5-6,9-12,15H2,1H3/t18?,19?,21-,22-/m1/s1
InChIKeyYKSBZZSRYMGFJO-SLMMIHQXSA-N
XLogP3.73
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7R,8S)-N-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-phenylbicyclo[4.2.0]octan-7-amine?
The IUPAC name of (7R,8S)-N-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-phenylbicyclo[4.2.0]octan-7-amine (CID 46955911) is (7R,8S)-N-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-phenylbicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for (7R,8S)-N-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-phenylbicyclo[4.2.0]octan-7-amine?
The canonical SMILES for (7R,8S)-N-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-phenylbicyclo[4.2.0]octan-7-amine is COCCc1ncc(CN[C@@H]2C3CCCCC3[C@H]2c2ccccc2)cn1.
What is the InChIKey of (7R,8S)-N-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-phenylbicyclo[4.2.0]octan-7-amine?
The InChIKey is YKSBZZSRYMGFJO-SLMMIHQXSA-N. The full InChI is InChI=1S/C22H29N3O/c1-26-12-11-20-23-13-16(14-24-20)15-25-22-19-10-6-5-9-18(19)21(22)17-7-3-2-4-8-17/h2-4,7-8,13-14,18-19,21-22,25H,5-6,9-12,15H2,1H3/t18?,19?,21-,22-/m1/s1.
What are the key properties of (7R,8S)-N-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-phenylbicyclo[4.2.0]octan-7-amine?
(7R,8S)-N-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-phenylbicyclo[4.2.0]octan-7-amine has a molecular weight of 351.49 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S)-N-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-phenylbicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 46955911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).