(3S)-3-(4-cyclopropylphenoxy)-1-[3-methoxy-4-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]phenyl]pyrrolidin-2-one

C30H35N5O4 — CID 73387779

IUPAC(3S)-3-(4-cyclopropylphenoxy)-1-[3-methoxy-4-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]phenyl]pyrrolidin-2-one
SMILESCOc1cc(N2CC[C@H](Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCN(c2cnccn2)CC1
InChIInChI=1S/C30H35N5O4/c1-37-28-20-24(35-13-10-27(30(35)36)39-25-7-4-23(5-8-25)22-2-3-22)6-9-26(28)38-19-18-33-14-16-34(17-15-33)29-21-31-11-12-32-29/h4-9,11-12,20-22,27H,2-3,10,13-19H2,1H3/t27-/m0/s1
InChIKeyWEFGBYJQIZAUOZ-MHZLTWQESA-N
MW529.64 g/mol
LogP3.75
Rot. Bonds10

About (3S)-3-(4-cyclopropylphenoxy)-1-[3-methoxy-4-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]phenyl]pyrrolidin-2-one

(3S)-3-(4-cyclopropylphenoxy)-1-[3-methoxy-4-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]phenyl]pyrrolidin-2-one (PubChem CID 73387779) has the molecular formula C30H35N5O4 and a molecular weight of 529.64 g/mol. Its IUPAC name is (3S)-3-(4-cyclopropylphenoxy)-1-[3-methoxy-4-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-(4-cyclopropylphenoxy)-1-[3-methoxy-4-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]phenyl]pyrrolidin-2-one
PubChem CID73387779
Molecular FormulaC30H35N5O4
Molecular Weight529.64 g/mol
Exact Mass529.27
IUPAC Name(3S)-3-(4-cyclopropylphenoxy)-1-[3-methoxy-4-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]phenyl]pyrrolidin-2-one
SMILESCOc1cc(N2CC[C@H](Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCN(c2cnccn2)CC1
InChIInChI=1S/C30H35N5O4/c1-37-28-20-24(35-13-10-27(30(35)36)39-25-7-4-23(5-8-25)22-2-3-22)6-9-26(28)38-19-18-33-14-16-34(17-15-33)29-21-31-11-12-32-29/h4-9,11-12,20-22,27H,2-3,10,13-19H2,1H3/t27-/m0/s1
InChIKeyWEFGBYJQIZAUOZ-MHZLTWQESA-N
XLogP3.75
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-cyclopropylphenoxy)-1-[3-methoxy-4-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]phenyl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-(4-cyclopropylphenoxy)-1-[3-methoxy-4-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]phenyl]pyrrolidin-2-one (CID 73387779) is (3S)-3-(4-cyclopropylphenoxy)-1-[3-methoxy-4-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]phenyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-(4-cyclopropylphenoxy)-1-[3-methoxy-4-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]phenyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-(4-cyclopropylphenoxy)-1-[3-methoxy-4-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]phenyl]pyrrolidin-2-one is COc1cc(N2CC[C@H](Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCN(c2cnccn2)CC1.
What is the InChIKey of (3S)-3-(4-cyclopropylphenoxy)-1-[3-methoxy-4-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]phenyl]pyrrolidin-2-one?
The InChIKey is WEFGBYJQIZAUOZ-MHZLTWQESA-N. The full InChI is InChI=1S/C30H35N5O4/c1-37-28-20-24(35-13-10-27(30(35)36)39-25-7-4-23(5-8-25)22-2-3-22)6-9-26(28)38-19-18-33-14-16-34(17-15-33)29-21-31-11-12-32-29/h4-9,11-12,20-22,27H,2-3,10,13-19H2,1H3/t27-/m0/s1.
What are the key properties of (3S)-3-(4-cyclopropylphenoxy)-1-[3-methoxy-4-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]phenyl]pyrrolidin-2-one?
(3S)-3-(4-cyclopropylphenoxy)-1-[3-methoxy-4-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]phenyl]pyrrolidin-2-one has a molecular weight of 529.64 g/mol, XLogP of 3.75, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-cyclopropylphenoxy)-1-[3-methoxy-4-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethoxy]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 73387779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).