(3S)-1-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one

C29H32N2O3 — CID 118284277

IUPAC(3S)-1-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one
SMILESCc1cc(N2CC[C@H](Oc3ccc(-c4ccccc4)cc3)C2=O)ccc1OCCN1CCCC1
InChIInChI=1S/C29H32N2O3/c1-22-21-25(11-14-27(22)33-20-19-30-16-5-6-17-30)31-18-15-28(29(31)32)34-26-12-9-24(10-13-26)23-7-3-2-4-8-23/h2-4,7-14,21,28H,5-6,15-20H2,1H3/t28-/m0/s1
InChIKeyKTLPYMZWEPSDOT-NDEPHWFRSA-N
MW456.59 g/mol
LogP5.32
Rot. Bonds8

About (3S)-1-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one

(3S)-1-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one (PubChem CID 118284277) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is (3S)-1-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one
PubChem CID118284277
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name(3S)-1-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one
SMILESCc1cc(N2CC[C@H](Oc3ccc(-c4ccccc4)cc3)C2=O)ccc1OCCN1CCCC1
InChIInChI=1S/C29H32N2O3/c1-22-21-25(11-14-27(22)33-20-19-30-16-5-6-17-30)31-18-15-28(29(31)32)34-26-12-9-24(10-13-26)23-7-3-2-4-8-23/h2-4,7-14,21,28H,5-6,15-20H2,1H3/t28-/m0/s1
InChIKeyKTLPYMZWEPSDOT-NDEPHWFRSA-N
XLogP5.32
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one?
The IUPAC name of (3S)-1-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one (CID 118284277) is (3S)-1-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one?
The canonical SMILES for (3S)-1-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one is Cc1cc(N2CC[C@H](Oc3ccc(-c4ccccc4)cc3)C2=O)ccc1OCCN1CCCC1.
What is the InChIKey of (3S)-1-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one?
The InChIKey is KTLPYMZWEPSDOT-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-22-21-25(11-14-27(22)33-20-19-30-16-5-6-17-30)31-18-15-28(29(31)32)34-26-12-9-24(10-13-26)23-7-3-2-4-8-23/h2-4,7-14,21,28H,5-6,15-20H2,1H3/t28-/m0/s1.
What are the key properties of (3S)-1-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one?
(3S)-1-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one has a molecular weight of 456.59 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one is sourced from PubChem (CID 118284277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).