(4R)-4-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-1-[3-(methylideneamino)phenyl]pyrrolidin-2-one

C24H23N3O3 — CID 163999182

IUPAC(4R)-4-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-1-[3-(methylideneamino)phenyl]pyrrolidin-2-one
SMILESC=Nc1cccc(N2C[C@@H](c3ccc(OC)c(OCc4cccnc4)c3)CC2=O)c1
InChIInChI=1S/C24H23N3O3/c1-25-20-6-3-7-21(13-20)27-15-19(12-24(27)28)18-8-9-22(29-2)23(11-18)30-16-17-5-4-10-26-14-17/h3-11,13-14,19H,1,12,15-16H2,2H3/t19-/m0/s1
InChIKeyUHKVKZRNTPHROL-IBGZPJMESA-N
MW401.47 g/mol
LogP4.52
Rot. Bonds7

About (4R)-4-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-1-[3-(methylideneamino)phenyl]pyrrolidin-2-one

(4R)-4-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-1-[3-(methylideneamino)phenyl]pyrrolidin-2-one (PubChem CID 163999182) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is (4R)-4-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-1-[3-(methylideneamino)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-1-[3-(methylideneamino)phenyl]pyrrolidin-2-one
PubChem CID163999182
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name(4R)-4-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-1-[3-(methylideneamino)phenyl]pyrrolidin-2-one
SMILESC=Nc1cccc(N2C[C@@H](c3ccc(OC)c(OCc4cccnc4)c3)CC2=O)c1
InChIInChI=1S/C24H23N3O3/c1-25-20-6-3-7-21(13-20)27-15-19(12-24(27)28)18-8-9-22(29-2)23(11-18)30-16-17-5-4-10-26-14-17/h3-11,13-14,19H,1,12,15-16H2,2H3/t19-/m0/s1
InChIKeyUHKVKZRNTPHROL-IBGZPJMESA-N
XLogP4.52
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-[3-(cyclopentoxy)-4-methoxy-phenyl]-1-(4-pyridyl)pyrrolidin-2-one
CID 15958397
2-(3,4-dimethoxyphenyl)-N-[4-(1H-pyrrol-1-yl)benzyl]acetamide
CID 5300696
4-(3,4-Dimethoxyphenyl)-2-(pyridin-2-ylmethyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 10894187
4-(3,4-Dimethoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 10992513
3-[2-(3-Cyclopentyloxy-4-methoxy-phenyl)-2-phenyl-ethyl]-pyridine
CID 19959348
Propan-2-yl 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 44352901
Methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 44352916
3-(3-Cyclopentyloxy-4-methoxyphenyl)-3-(pyridin-4-ylmethyl)pyrrolidin-2-one
CID 44352934
Tert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 44352955
1-Butyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(pyridin-4-ylmethyl)pyrrolidin-2-one
CID 44353102
1-Acetyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(pyridin-4-ylmethyl)pyrrolidin-2-one
CID 44353103
1-(Cyclohexylmethyl)-3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(pyridin-4-ylmethyl)pyrrolidin-2-one
CID 44353113

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-1-[3-(methylideneamino)phenyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-1-[3-(methylideneamino)phenyl]pyrrolidin-2-one (CID 163999182) is (4R)-4-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-1-[3-(methylideneamino)phenyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-1-[3-(methylideneamino)phenyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-1-[3-(methylideneamino)phenyl]pyrrolidin-2-one is C=Nc1cccc(N2C[C@@H](c3ccc(OC)c(OCc4cccnc4)c3)CC2=O)c1.
What is the InChIKey of (4R)-4-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-1-[3-(methylideneamino)phenyl]pyrrolidin-2-one?
The InChIKey is UHKVKZRNTPHROL-IBGZPJMESA-N. The full InChI is InChI=1S/C24H23N3O3/c1-25-20-6-3-7-21(13-20)27-15-19(12-24(27)28)18-8-9-22(29-2)23(11-18)30-16-17-5-4-10-26-14-17/h3-11,13-14,19H,1,12,15-16H2,2H3/t19-/m0/s1.
What are the key properties of (4R)-4-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-1-[3-(methylideneamino)phenyl]pyrrolidin-2-one?
(4R)-4-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-1-[3-(methylideneamino)phenyl]pyrrolidin-2-one has a molecular weight of 401.47 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-1-[3-(methylideneamino)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 163999182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).