3-(3-chloro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one

C25H21ClN4O3 — CID 129032008

IUPAC3-(3-chloro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)c(Cl)c3)c3cnccc32)C1
InChIInChI=1S/C25H21ClN4O3/c1-2-24(31)28-13-11-18(16-28)30-21-10-12-27-15-22(21)29(25(30)32)17-8-9-23(20(26)14-17)33-19-6-4-3-5-7-19/h2-10,12,14-15,18H,1,11,13,16H2/t18-/m1/s1
InChIKeyVUGTZUKTOAIHOH-GOSISDBHSA-N
MW460.92 g/mol
LogP4.59
Rot. Bonds5

About 3-(3-chloro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one

3-(3-chloro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (PubChem CID 129032008) has the molecular formula C25H21ClN4O3 and a molecular weight of 460.92 g/mol. Its IUPAC name is 3-(3-chloro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-(3-chloro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
PubChem CID129032008
Molecular FormulaC25H21ClN4O3
Molecular Weight460.92 g/mol
Exact Mass460.13
IUPAC Name3-(3-chloro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)c(Cl)c3)c3cnccc32)C1
InChIInChI=1S/C25H21ClN4O3/c1-2-24(31)28-13-11-18(16-28)30-21-10-12-27-15-22(21)29(25(30)32)17-8-9-23(20(26)14-17)33-19-6-4-3-5-7-19/h2-10,12,14-15,18H,1,11,13,16H2/t18-/m1/s1
InChIKeyVUGTZUKTOAIHOH-GOSISDBHSA-N
XLogP4.59
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-(3-chloro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (CID 129032008) is 3-(3-chloro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-(3-chloro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-(3-chloro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one is C=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)c(Cl)c3)c3cnccc32)C1.
What is the InChIKey of 3-(3-chloro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The InChIKey is VUGTZUKTOAIHOH-GOSISDBHSA-N. The full InChI is InChI=1S/C25H21ClN4O3/c1-2-24(31)28-13-11-18(16-28)30-21-10-12-27-15-22(21)29(25(30)32)17-8-9-23(20(26)14-17)33-19-6-4-3-5-7-19/h2-10,12,14-15,18H,1,11,13,16H2/t18-/m1/s1.
What are the key properties of 3-(3-chloro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
3-(3-chloro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 460.92 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 129032008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).