(4S)-3-(2-methoxyethyl)-4-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]methyl]-1,3-oxazolidin-2-one

C26H34N2O3 — CID 42603114

IUPAC(4S)-3-(2-methoxyethyl)-4-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]methyl]-1,3-oxazolidin-2-one
SMILESCOCCN1C(=O)OC[C@@H]1Cc1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIInChI=1S/C26H34N2O3/c1-20-4-3-14-27(20)15-13-21-5-9-23(10-6-21)24-11-7-22(8-12-24)18-25-19-31-26(29)28(25)16-17-30-2/h5-12,20,25H,3-4,13-19H2,1-2H3/t20-,25+/m1/s1
InChIKeyGQHVKDQAIAXBKX-NLFFAJNJSA-N
MW422.57 g/mol
LogP4.39
Rot. Bonds9

About (4S)-3-(2-methoxyethyl)-4-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]methyl]-1,3-oxazolidin-2-one

(4S)-3-(2-methoxyethyl)-4-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]methyl]-1,3-oxazolidin-2-one (PubChem CID 42603114) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is (4S)-3-(2-methoxyethyl)-4-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-(2-methoxyethyl)-4-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]methyl]-1,3-oxazolidin-2-one
PubChem CID42603114
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name(4S)-3-(2-methoxyethyl)-4-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]methyl]-1,3-oxazolidin-2-one
SMILESCOCCN1C(=O)OC[C@@H]1Cc1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIInChI=1S/C26H34N2O3/c1-20-4-3-14-27(20)15-13-21-5-9-23(10-6-21)24-11-7-22(8-12-24)18-25-19-31-26(29)28(25)16-17-30-2/h5-12,20,25H,3-4,13-19H2,1-2H3/t20-,25+/m1/s1
InChIKeyGQHVKDQAIAXBKX-NLFFAJNJSA-N
XLogP4.39
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-(2-methoxyethyl)-4-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-(2-methoxyethyl)-4-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]methyl]-1,3-oxazolidin-2-one (CID 42603114) is (4S)-3-(2-methoxyethyl)-4-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-(2-methoxyethyl)-4-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-(2-methoxyethyl)-4-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]methyl]-1,3-oxazolidin-2-one is COCCN1C(=O)OC[C@@H]1Cc1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1.
What is the InChIKey of (4S)-3-(2-methoxyethyl)-4-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is GQHVKDQAIAXBKX-NLFFAJNJSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-20-4-3-14-27(20)15-13-21-5-9-23(10-6-21)24-11-7-22(8-12-24)18-25-19-31-26(29)28(25)16-17-30-2/h5-12,20,25H,3-4,13-19H2,1-2H3/t20-,25+/m1/s1.
What are the key properties of (4S)-3-(2-methoxyethyl)-4-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]methyl]-1,3-oxazolidin-2-one?
(4S)-3-(2-methoxyethyl)-4-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 422.57 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(2-methoxyethyl)-4-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 42603114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).