(4R)-4-[(1R)-1-[6-chloro-3-(propoxymethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

C25H31ClN4O4 — CID 135157732

IUPAC(4R)-4-[(1R)-1-[6-chloro-3-(propoxymethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCCCOCn1cnc2cc(Cl)nc(O[C@H](C)[C@@H]3CC(=O)N([C@H](C)c4ccc(OC)cc4)C3)c21
InChIInChI=1S/C25H31ClN4O4/c1-5-10-33-15-29-14-27-21-12-22(26)28-25(24(21)29)34-17(3)19-11-23(31)30(13-19)16(2)18-6-8-20(32-4)9-7-18/h6-9,12,14,16-17,19H,5,10-11,13,15H2,1-4H3/t16-,17-,19-/m1/s1
InChIKeyCLFUIQPSMTXUFW-ZHALLVOQSA-N
MW487.00 g/mol
LogP4.85
Rot. Bonds10

About (4R)-4-[(1R)-1-[6-chloro-3-(propoxymethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

(4R)-4-[(1R)-1-[6-chloro-3-(propoxymethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one (PubChem CID 135157732) has the molecular formula C25H31ClN4O4 and a molecular weight of 487.00 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[6-chloro-3-(propoxymethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-[6-chloro-3-(propoxymethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
PubChem CID135157732
Molecular FormulaC25H31ClN4O4
Molecular Weight487.00 g/mol
Exact Mass486.20
IUPAC Name(4R)-4-[(1R)-1-[6-chloro-3-(propoxymethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCCCOCn1cnc2cc(Cl)nc(O[C@H](C)[C@@H]3CC(=O)N([C@H](C)c4ccc(OC)cc4)C3)c21
InChIInChI=1S/C25H31ClN4O4/c1-5-10-33-15-29-14-27-21-12-22(26)28-25(24(21)29)34-17(3)19-11-23(31)30(13-19)16(2)18-6-8-20(32-4)9-7-18/h6-9,12,14,16-17,19H,5,10-11,13,15H2,1-4H3/t16-,17-,19-/m1/s1
InChIKeyCLFUIQPSMTXUFW-ZHALLVOQSA-N
XLogP4.85
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-[6-chloro-3-(propoxymethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-[6-chloro-3-(propoxymethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one (CID 135157732) is (4R)-4-[(1R)-1-[6-chloro-3-(propoxymethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-[6-chloro-3-(propoxymethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-[6-chloro-3-(propoxymethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one is CCCOCn1cnc2cc(Cl)nc(O[C@H](C)[C@@H]3CC(=O)N([C@H](C)c4ccc(OC)cc4)C3)c21.
What is the InChIKey of (4R)-4-[(1R)-1-[6-chloro-3-(propoxymethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The InChIKey is CLFUIQPSMTXUFW-ZHALLVOQSA-N. The full InChI is InChI=1S/C25H31ClN4O4/c1-5-10-33-15-29-14-27-21-12-22(26)28-25(24(21)29)34-17(3)19-11-23(31)30(13-19)16(2)18-6-8-20(32-4)9-7-18/h6-9,12,14,16-17,19H,5,10-11,13,15H2,1-4H3/t16-,17-,19-/m1/s1.
What are the key properties of (4R)-4-[(1R)-1-[6-chloro-3-(propoxymethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
(4R)-4-[(1R)-1-[6-chloro-3-(propoxymethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one has a molecular weight of 487.00 g/mol, XLogP of 4.85, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-[6-chloro-3-(propoxymethyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]-1-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 135157732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).