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

C23H31N3O2 — CID 110216271

IUPAC(7S,8R)-N-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-(4-methoxyphenyl)bicyclo[4.2.0]octan-7-amine
SMILESCOCCc1ncc(CN[C@H]2C3CCCCC3[C@@H]2c2ccc(OC)cc2)cn1
InChIInChI=1S/C23H31N3O2/c1-27-12-11-21-24-13-16(14-25-21)15-26-23-20-6-4-3-5-19(20)22(23)17-7-9-18(28-2)10-8-17/h7-10,13-14,19-20,22-23,26H,3-6,11-12,15H2,1-2H3/t19?,20?,22-,23-/m0/s1
InChIKeySORUJRBXWNSXFO-AEDUHMMZSA-N
MW381.52 g/mol
LogP3.74
Rot. Bonds8

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

(7S,8R)-N-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-(4-methoxyphenyl)bicyclo[4.2.0]octan-7-amine (PubChem CID 110216271) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is (7S,8R)-N-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-(4-methoxyphenyl)bicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound Name(7S,8R)-N-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-(4-methoxyphenyl)bicyclo[4.2.0]octan-7-amine
PubChem CID110216271
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name(7S,8R)-N-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-(4-methoxyphenyl)bicyclo[4.2.0]octan-7-amine
SMILESCOCCc1ncc(CN[C@H]2C3CCCCC3[C@@H]2c2ccc(OC)cc2)cn1
InChIInChI=1S/C23H31N3O2/c1-27-12-11-21-24-13-16(14-25-21)15-26-23-20-6-4-3-5-19(20)22(23)17-7-9-18(28-2)10-8-17/h7-10,13-14,19-20,22-23,26H,3-6,11-12,15H2,1-2H3/t19?,20?,22-,23-/m0/s1
InChIKeySORUJRBXWNSXFO-AEDUHMMZSA-N
XLogP3.74
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7S,8R)-N-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-(4-methoxyphenyl)bicyclo[4.2.0]octan-7-amine?
The IUPAC name of (7S,8R)-N-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-(4-methoxyphenyl)bicyclo[4.2.0]octan-7-amine (CID 110216271) is (7S,8R)-N-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-(4-methoxyphenyl)bicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for (7S,8R)-N-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-(4-methoxyphenyl)bicyclo[4.2.0]octan-7-amine?
The canonical SMILES for (7S,8R)-N-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-(4-methoxyphenyl)bicyclo[4.2.0]octan-7-amine is COCCc1ncc(CN[C@H]2C3CCCCC3[C@@H]2c2ccc(OC)cc2)cn1.
What is the InChIKey of (7S,8R)-N-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-(4-methoxyphenyl)bicyclo[4.2.0]octan-7-amine?
The InChIKey is SORUJRBXWNSXFO-AEDUHMMZSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-27-12-11-21-24-13-16(14-25-21)15-26-23-20-6-4-3-5-19(20)22(23)17-7-9-18(28-2)10-8-17/h7-10,13-14,19-20,22-23,26H,3-6,11-12,15H2,1-2H3/t19?,20?,22-,23-/m0/s1.
What are the key properties of (7S,8R)-N-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-(4-methoxyphenyl)bicyclo[4.2.0]octan-7-amine?
(7S,8R)-N-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-(4-methoxyphenyl)bicyclo[4.2.0]octan-7-amine has a molecular weight of 381.52 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R)-N-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-8-(4-methoxyphenyl)bicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 110216271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).