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

C26H23ClN4O3 — CID 129032024

IUPAC3-(3-chloro-4-phenylmethoxyphenyl)-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(OCc4ccccc4)c(Cl)c3)c3cnccc32)C1
InChIInChI=1S/C26H23ClN4O3/c1-2-25(32)29-13-11-20(16-29)31-22-10-12-28-15-23(22)30(26(31)33)19-8-9-24(21(27)14-19)34-17-18-6-4-3-5-7-18/h2-10,12,14-15,20H,1,11,13,16-17H2/t20-/m1/s1
InChIKeyXQFHXQPYTNGTEG-HXUWFJFHSA-N
MW474.95 g/mol
LogP4.38
Rot. Bonds6

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

3-(3-chloro-4-phenylmethoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (PubChem CID 129032024) has the molecular formula C26H23ClN4O3 and a molecular weight of 474.95 g/mol. Its IUPAC name is 3-(3-chloro-4-phenylmethoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-(3-chloro-4-phenylmethoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
PubChem CID129032024
Molecular FormulaC26H23ClN4O3
Molecular Weight474.95 g/mol
Exact Mass474.15
IUPAC Name3-(3-chloro-4-phenylmethoxyphenyl)-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(OCc4ccccc4)c(Cl)c3)c3cnccc32)C1
InChIInChI=1S/C26H23ClN4O3/c1-2-25(32)29-13-11-20(16-29)31-22-10-12-28-15-23(22)30(26(31)33)19-8-9-24(21(27)14-19)34-17-18-6-4-3-5-7-18/h2-10,12,14-15,20H,1,11,13,16-17H2/t20-/m1/s1
InChIKeyXQFHXQPYTNGTEG-HXUWFJFHSA-N
XLogP4.38
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.95
LogP ≤ 54.38
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-phenylmethoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-(3-chloro-4-phenylmethoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (CID 129032024) is 3-(3-chloro-4-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-(3-chloro-4-phenylmethoxyphenyl)-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(OCc4ccccc4)c(Cl)c3)c3cnccc32)C1.
What is the InChIKey of 3-(3-chloro-4-phenylmethoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The InChIKey is XQFHXQPYTNGTEG-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H23ClN4O3/c1-2-25(32)29-13-11-20(16-29)31-22-10-12-28-15-23(22)30(26(31)33)19-8-9-24(21(27)14-19)34-17-18-6-4-3-5-7-18/h2-10,12,14-15,20H,1,11,13,16-17H2/t20-/m1/s1.
What are the key properties of 3-(3-chloro-4-phenylmethoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
3-(3-chloro-4-phenylmethoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 474.95 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-phenylmethoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 129032024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).