(3R,4S)-3-[4-[hydroxy-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one

C36H38N2O5 — CID 118724559

IUPAC(3R,4S)-3-[4-[hydroxy-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one
SMILESCOc1ccc([C@@H]2[C@@H](c3ccc(C(O)c4ccc(OCCN5CCCC5)cc4)cc3)C(=O)N2c2ccc(OC)cc2)cc1
InChIInChI=1S/C36H38N2O5/c1-41-30-15-9-26(10-16-30)34-33(36(40)38(34)29-13-19-31(42-2)20-14-29)25-5-7-27(8-6-25)35(39)28-11-17-32(18-12-28)43-24-23-37-21-3-4-22-37/h5-20,33-35,39H,3-4,21-24H2,1-2H3/t33-,34-,35?/m1/s1
InChIKeyTWJWRMVCNFZKDN-ORITWGEGSA-N
MW578.71 g/mol
LogP6.13
Rot. Bonds11

About (3R,4S)-3-[4-[hydroxy-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one

(3R,4S)-3-[4-[hydroxy-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one (PubChem CID 118724559) has the molecular formula C36H38N2O5 and a molecular weight of 578.71 g/mol. Its IUPAC name is (3R,4S)-3-[4-[hydroxy-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-[4-[hydroxy-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one
PubChem CID118724559
Molecular FormulaC36H38N2O5
Molecular Weight578.71 g/mol
Exact Mass578.28
IUPAC Name(3R,4S)-3-[4-[hydroxy-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one
SMILESCOc1ccc([C@@H]2[C@@H](c3ccc(C(O)c4ccc(OCCN5CCCC5)cc4)cc3)C(=O)N2c2ccc(OC)cc2)cc1
InChIInChI=1S/C36H38N2O5/c1-41-30-15-9-26(10-16-30)34-33(36(40)38(34)29-13-19-31(42-2)20-14-29)25-5-7-27(8-6-25)35(39)28-11-17-32(18-12-28)43-24-23-37-21-3-4-22-37/h5-20,33-35,39H,3-4,21-24H2,1-2H3/t33-,34-,35?/m1/s1
InChIKeyTWJWRMVCNFZKDN-ORITWGEGSA-N
XLogP6.13
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[4-[hydroxy-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one?
The IUPAC name of (3R,4S)-3-[4-[hydroxy-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one (CID 118724559) is (3R,4S)-3-[4-[hydroxy-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-3-[4-[hydroxy-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-3-[4-[hydroxy-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one is COc1ccc([C@@H]2[C@@H](c3ccc(C(O)c4ccc(OCCN5CCCC5)cc4)cc3)C(=O)N2c2ccc(OC)cc2)cc1.
What is the InChIKey of (3R,4S)-3-[4-[hydroxy-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one?
The InChIKey is TWJWRMVCNFZKDN-ORITWGEGSA-N. The full InChI is InChI=1S/C36H38N2O5/c1-41-30-15-9-26(10-16-30)34-33(36(40)38(34)29-13-19-31(42-2)20-14-29)25-5-7-27(8-6-25)35(39)28-11-17-32(18-12-28)43-24-23-37-21-3-4-22-37/h5-20,33-35,39H,3-4,21-24H2,1-2H3/t33-,34-,35?/m1/s1.
What are the key properties of (3R,4S)-3-[4-[hydroxy-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one?
(3R,4S)-3-[4-[hydroxy-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one has a molecular weight of 578.71 g/mol, XLogP of 6.13, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[4-[hydroxy-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]-1,4-bis(4-methoxyphenyl)azetidin-2-one is sourced from PubChem (CID 118724559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).