1-[(3R)-1-[(E)-3-[3-[2-chloro-4-[1-[(3R)-1-[(E)-3-morpholin-4-ylprop-2-enoyl]pyrrolidin-3-yl]-2-oxoimidazo[4,5-c]pyridin-3-yl]phenoxy]phenyl]prop-2-enoyl]pyrrolidin-3-yl]-3-[3-(4-methoxyphenoxy)phenyl]imidazo[4,5-c]pyridin-2-one

C55H50ClN9O8 — CID 139331848

IUPAC1-[(3R)-1-[(E)-3-[3-[2-chloro-4-[1-[(3R)-1-[(E)-3-morpholin-4-ylprop-2-enoyl]pyrrolidin-3-yl]-2-oxoimidazo[4,5-c]pyridin-3-yl]phenoxy]phenyl]prop-2-enoyl]pyrrolidin-3-yl]-3-[3-(4-methoxyphenoxy)phenyl]imidazo[4,5-c]pyridin-2-one
SMILESCOc1ccc(Oc2cccc(-n3c(=O)n([C@@H]4CCN(C(=O)/C=C/c5cccc(Oc6ccc(-n7c(=O)n([C@@H]8CCN(C(=O)/C=C/N9CCOCC9)C8)c8ccncc87)cc6Cl)c5)C4)c4ccncc43)c2)cc1
InChIInChI=1S/C55H50ClN9O8/c1-70-42-10-12-43(13-11-42)72-45-7-3-5-38(31-45)62-49-33-57-21-16-47(49)64(54(62)68)40-18-24-60(35-40)52(66)15-8-37-4-2-6-44(30-37)73-51-14-9-39(32-46(51)56)63-50-34-58-22-17-48(50)65(55(63)69)41-19-25-61(36-41)53(67)20-23-59-26-28-71-29-27-59/h2-17,20-23,30-34,40-41H,18-19,24-29,35-36H2,1H3/b15-8+,23-20+/t40-,41-/m1/s1
InChIKeyBBUVWIHMGPKDPF-QQYQRLOISA-N
MW1000.51 g/mol
LogP8.04
Rot. Bonds13

About 1-[(3R)-1-[(E)-3-[3-[2-chloro-4-[1-[(3R)-1-[(E)-3-morpholin-4-ylprop-2-enoyl]pyrrolidin-3-yl]-2-oxoimidazo[4,5-c]pyridin-3-yl]phenoxy]phenyl]prop-2-enoyl]pyrrolidin-3-yl]-3-[3-(4-methoxyphenoxy)phenyl]imidazo[4,5-c]pyridin-2-one

1-[(3R)-1-[(E)-3-[3-[2-chloro-4-[1-[(3R)-1-[(E)-3-morpholin-4-ylprop-2-enoyl]pyrrolidin-3-yl]-2-oxoimidazo[4,5-c]pyridin-3-yl]phenoxy]phenyl]prop-2-enoyl]pyrrolidin-3-yl]-3-[3-(4-methoxyphenoxy)phenyl]imidazo[4,5-c]pyridin-2-one (PubChem CID 139331848) has the molecular formula C55H50ClN9O8 and a molecular weight of 1000.51 g/mol. Its IUPAC name is 1-[(3R)-1-[(E)-3-[3-[2-chloro-4-[1-[(3R)-1-[(E)-3-morpholin-4-ylprop-2-enoyl]pyrrolidin-3-yl]-2-oxoimidazo[4,5-c]pyridin-3-yl]phenoxy]phenyl]prop-2-enoyl]pyrrolidin-3-yl]-3-[3-(4-methoxyphenoxy)phenyl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name1-[(3R)-1-[(E)-3-[3-[2-chloro-4-[1-[(3R)-1-[(E)-3-morpholin-4-ylprop-2-enoyl]pyrrolidin-3-yl]-2-oxoimidazo[4,5-c]pyridin-3-yl]phenoxy]phenyl]prop-2-enoyl]pyrrolidin-3-yl]-3-[3-(4-methoxyphenoxy)phenyl]imidazo[4,5-c]pyridin-2-one
PubChem CID139331848
Molecular FormulaC55H50ClN9O8
Molecular Weight1000.51 g/mol
Exact Mass999.35
IUPAC Name1-[(3R)-1-[(E)-3-[3-[2-chloro-4-[1-[(3R)-1-[(E)-3-morpholin-4-ylprop-2-enoyl]pyrrolidin-3-yl]-2-oxoimidazo[4,5-c]pyridin-3-yl]phenoxy]phenyl]prop-2-enoyl]pyrrolidin-3-yl]-3-[3-(4-methoxyphenoxy)phenyl]imidazo[4,5-c]pyridin-2-one
SMILESCOc1ccc(Oc2cccc(-n3c(=O)n([C@@H]4CCN(C(=O)/C=C/c5cccc(Oc6ccc(-n7c(=O)n([C@@H]8CCN(C(=O)/C=C/N9CCOCC9)C8)c8ccncc87)cc6Cl)c5)C4)c4ccncc43)c2)cc1
InChIInChI=1S/C55H50ClN9O8/c1-70-42-10-12-43(13-11-42)72-45-7-3-5-38(31-45)62-49-33-57-21-16-47(49)64(54(62)68)40-18-24-60(35-40)52(66)15-8-37-4-2-6-44(30-37)73-51-14-9-39(32-46(51)56)63-50-34-58-22-17-48(50)65(55(63)69)41-19-25-61(36-41)53(67)20-23-59-26-28-71-29-27-59/h2-17,20-23,30-34,40-41H,18-19,24-29,35-36H2,1H3/b15-8+,23-20+/t40-,41-/m1/s1
InChIKeyBBUVWIHMGPKDPF-QQYQRLOISA-N
XLogP8.04
TPSA160.42 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001000.51
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-[(3R)-1-[(E)-3-[3-[2-chloro-4-[1-[(3R)-1-[(E)-3-morpholin-4-ylprop-2-enoyl]pyrrolidin-3-yl]-2-oxoimidazo[4,5-c]pyridin-3-yl]phenoxy]phenyl]prop-2-enoyl]pyrrolidin-3-yl]-3-[3-(4-methoxyphenoxy)phenyl]imidazo[4,5-c]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[(E)-3-[3-[2-chloro-4-[1-[(3R)-1-[(E)-3-morpholin-4-ylprop-2-enoyl]pyrrolidin-3-yl]-2-oxoimidazo[4,5-c]pyridin-3-yl]phenoxy]phenyl]prop-2-enoyl]pyrrolidin-3-yl]-3-[3-(4-methoxyphenoxy)phenyl]imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 1-[(3R)-1-[(E)-3-[3-[2-chloro-4-[1-[(3R)-1-[(E)-3-morpholin-4-ylprop-2-enoyl]pyrrolidin-3-yl]-2-oxoimidazo[4,5-c]pyridin-3-yl]phenoxy]phenyl]prop-2-enoyl]pyrrolidin-3-yl]-3-[3-(4-methoxyphenoxy)phenyl]imidazo[4,5-c]pyridin-2-one (CID 139331848) is 1-[(3R)-1-[(E)-3-[3-[2-chloro-4-[1-[(3R)-1-[(E)-3-morpholin-4-ylprop-2-enoyl]pyrrolidin-3-yl]-2-oxoimidazo[4,5-c]pyridin-3-yl]phenoxy]phenyl]prop-2-enoyl]pyrrolidin-3-yl]-3-[3-(4-methoxyphenoxy)phenyl]imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 1-[(3R)-1-[(E)-3-[3-[2-chloro-4-[1-[(3R)-1-[(E)-3-morpholin-4-ylprop-2-enoyl]pyrrolidin-3-yl]-2-oxoimidazo[4,5-c]pyridin-3-yl]phenoxy]phenyl]prop-2-enoyl]pyrrolidin-3-yl]-3-[3-(4-methoxyphenoxy)phenyl]imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 1-[(3R)-1-[(E)-3-[3-[2-chloro-4-[1-[(3R)-1-[(E)-3-morpholin-4-ylprop-2-enoyl]pyrrolidin-3-yl]-2-oxoimidazo[4,5-c]pyridin-3-yl]phenoxy]phenyl]prop-2-enoyl]pyrrolidin-3-yl]-3-[3-(4-methoxyphenoxy)phenyl]imidazo[4,5-c]pyridin-2-one is COc1ccc(Oc2cccc(-n3c(=O)n([C@@H]4CCN(C(=O)/C=C/c5cccc(Oc6ccc(-n7c(=O)n([C@@H]8CCN(C(=O)/C=C/N9CCOCC9)C8)c8ccncc87)cc6Cl)c5)C4)c4ccncc43)c2)cc1.
What is the InChIKey of 1-[(3R)-1-[(E)-3-[3-[2-chloro-4-[1-[(3R)-1-[(E)-3-morpholin-4-ylprop-2-enoyl]pyrrolidin-3-yl]-2-oxoimidazo[4,5-c]pyridin-3-yl]phenoxy]phenyl]prop-2-enoyl]pyrrolidin-3-yl]-3-[3-(4-methoxyphenoxy)phenyl]imidazo[4,5-c]pyridin-2-one?
The InChIKey is BBUVWIHMGPKDPF-QQYQRLOISA-N. The full InChI is InChI=1S/C55H50ClN9O8/c1-70-42-10-12-43(13-11-42)72-45-7-3-5-38(31-45)62-49-33-57-21-16-47(49)64(54(62)68)40-18-24-60(35-40)52(66)15-8-37-4-2-6-44(30-37)73-51-14-9-39(32-46(51)56)63-50-34-58-22-17-48(50)65(55(63)69)41-19-25-61(36-41)53(67)20-23-59-26-28-71-29-27-59/h2-17,20-23,30-34,40-41H,18-19,24-29,35-36H2,1H3/b15-8+,23-20+/t40-,41-/m1/s1.
What are the key properties of 1-[(3R)-1-[(E)-3-[3-[2-chloro-4-[1-[(3R)-1-[(E)-3-morpholin-4-ylprop-2-enoyl]pyrrolidin-3-yl]-2-oxoimidazo[4,5-c]pyridin-3-yl]phenoxy]phenyl]prop-2-enoyl]pyrrolidin-3-yl]-3-[3-(4-methoxyphenoxy)phenyl]imidazo[4,5-c]pyridin-2-one?
1-[(3R)-1-[(E)-3-[3-[2-chloro-4-[1-[(3R)-1-[(E)-3-morpholin-4-ylprop-2-enoyl]pyrrolidin-3-yl]-2-oxoimidazo[4,5-c]pyridin-3-yl]phenoxy]phenyl]prop-2-enoyl]pyrrolidin-3-yl]-3-[3-(4-methoxyphenoxy)phenyl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 1000.51 g/mol, XLogP of 8.04, 13 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[(E)-3-[3-[2-chloro-4-[1-[(3R)-1-[(E)-3-morpholin-4-ylprop-2-enoyl]pyrrolidin-3-yl]-2-oxoimidazo[4,5-c]pyridin-3-yl]phenoxy]phenyl]prop-2-enoyl]pyrrolidin-3-yl]-3-[3-(4-methoxyphenoxy)phenyl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 139331848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).