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

C77H68Cl2N12O9 — CID 158854535

IUPAC3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-(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;3-[4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4cccc(C)c4)c(Cl)c3)c3cnccc32)C1.C=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4cccc(C)c4)cc3)c3cnccc32)C1.C=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)c(Cl)c3)c3cnccc32)C1
InChIInChI=1S/C26H23ClN4O3.C26H24N4O3.C25H21ClN4O3/c1-3-25(32)29-12-10-19(16-29)31-22-9-11-28-15-23(22)30(26(31)33)18-7-8-24(21(27)14-18)34-20-6-4-5-17(2)13-20;1-3-25(31)28-14-12-20(17-28)30-23-11-13-27-16-24(23)29(26(30)32)19-7-9-21(10-8-19)33-22-6-4-5-18(2)15-22;1-2-24(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/h3-9,11,13-15,19H,1,10,12,16H2,2H3;3-11,13,15-16,20H,1,12,14,17H2,2H3;2-10,12,14-15,18H,1,11,13,16H2/t;20-;18-/m.11/s1
InChIKeyIZWKNFTXEHZTBQ-YAAJUUSMSA-N
MW1376.37 g/mol
LogP13.74
Rot. Bonds15

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

3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-(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;3-[4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (PubChem CID 158854535) has the molecular formula C77H68Cl2N12O9 and a molecular weight of 1376.37 g/mol. Its IUPAC name is 3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-(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;3-[4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-(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;3-[4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
PubChem CID158854535
Molecular FormulaC77H68Cl2N12O9
Molecular Weight1376.37 g/mol
Exact Mass1374.46
IUPAC Name3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-(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;3-[4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
SMILESC=CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4cccc(C)c4)c(Cl)c3)c3cnccc32)C1.C=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4cccc(C)c4)cc3)c3cnccc32)C1.C=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)c(Cl)c3)c3cnccc32)C1
InChIInChI=1S/C26H23ClN4O3.C26H24N4O3.C25H21ClN4O3/c1-3-25(32)29-12-10-19(16-29)31-22-9-11-28-15-23(22)30(26(31)33)18-7-8-24(21(27)14-18)34-20-6-4-5-17(2)13-20;1-3-25(31)28-14-12-20(17-28)30-23-11-13-27-16-24(23)29(26(30)32)19-7-9-21(10-8-19)33-22-6-4-5-18(2)15-22;1-2-24(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/h3-9,11,13-15,19H,1,10,12,16H2,2H3;3-11,13,15-16,20H,1,12,14,17H2,2H3;2-10,12,14-15,18H,1,11,13,16H2/t;20-;18-/m.11/s1
InChIKeyIZWKNFTXEHZTBQ-YAAJUUSMSA-N
XLogP13.74
TPSA208.08 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001376.37
LogP ≤ 513.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
CID 129031999
3-[3-Chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one
CID 129032162
3-[3-chloro-4-[(E)-4-[(3R)-3-[3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-1-(3,4-difluorophenyl)-4-oxobut-2-enoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
CID 139331861
N-[3-[3-[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide;N-[3-[3-[4-[(2-fluoro-4-methylphenyl)methoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide;3-[4-[(2-fluoro-4-methylphenyl)methoxy]phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
CID 158422395
N-[3-[3-[4-[3-[(Z)-3-[3-[3-[4-[2-[3-[3-[3-chloro-4-[4-(trifluoromethyl)phenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]-N-prop-2-enoylanilino]-5-(trifluoromethoxy)phenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-ethoxyphenoxy]phenyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
CID 162605337
3-[3-chloro-4-(3-fluoro-5-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
CID 160656312
3-[3-Chloro-4-(3-methylphenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one
CID 129032000
3-(3-chloro-4-phenylmethoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
CID 129032024
3-(3-Chloro-4-phenylmethoxyphenyl)-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one
CID 129032027
3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one
CID 129032196
3-[3-Chloro-4-(3-methylphenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[4,5-c]pyridin-2-one
CID 129032197
3-(3-chloro-4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
CID 129032203

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-(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;3-[4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-(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;3-[4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (CID 158854535) is 3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-(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;3-[4-(3-methylphenoxy)phenyl]-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-(3-methylphenoxy)phenyl]-1-(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;3-[4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-(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;3-[4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one is C=CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4cccc(C)c4)c(Cl)c3)c3cnccc32)C1.C=CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4cccc(C)c4)cc3)c3cnccc32)C1.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-(3-methylphenoxy)phenyl]-1-(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;3-[4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The InChIKey is IZWKNFTXEHZTBQ-YAAJUUSMSA-N. The full InChI is InChI=1S/C26H23ClN4O3.C26H24N4O3.C25H21ClN4O3/c1-3-25(32)29-12-10-19(16-29)31-22-9-11-28-15-23(22)30(26(31)33)18-7-8-24(21(27)14-18)34-20-6-4-5-17(2)13-20;1-3-25(31)28-14-12-20(17-28)30-23-11-13-27-16-24(23)29(26(30)32)19-7-9-21(10-8-19)33-22-6-4-5-18(2)15-22;1-2-24(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/h3-9,11,13-15,19H,1,10,12,16H2,2H3;3-11,13,15-16,20H,1,12,14,17H2,2H3;2-10,12,14-15,18H,1,11,13,16H2/t;20-;18-/m.11/s1.
What are the key properties of 3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-(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;3-[4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-(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;3-[4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 1376.37 g/mol, XLogP of 13.74, 15 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(3-methylphenoxy)phenyl]-1-(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;3-[4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 158854535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).