3-[1-[1-[2-[2-[2-[4-(3-hydroxy-2-pyridinyl)-1H-imidazol-5-yl]thiophen-3-yl]furan-3-yl]-3-pyridinyl]piperazin-2-yl]piperidin-2-yl]-4-[3-[4-(1,3-thiazol-2-yl)-1,3-oxazol-2-yl]isoquinolin-1-yl]-1H-quinolin-2-one

C54H43N11O4S2 — CID 135984016

IUPAC3-[1-[1-[2-[2-[2-[4-(3-hydroxy-2-pyridinyl)-1H-imidazol-5-yl]thiophen-3-yl]furan-3-yl]-3-pyridinyl]piperazin-2-yl]piperidin-2-yl]-4-[3-[4-(1,3-thiazol-2-yl)-1,3-oxazol-2-yl]isoquinolin-1-yl]-1H-quinolin-2-one
SMILESO=c1[nH]c2ccccc2c(-c2nc(-c3nc(-c4nccs4)co3)cc3ccccc23)c1C1CCCCN1C1CNCCN1c1cccnc1-c1ccoc1-c1ccsc1-c1[nH]cnc1-c1ncccc1O
InChIInChI=1S/C54H43N11O4S2/c66-41-15-8-19-57-47(41)48-49(60-30-59-48)51-35(17-25-70-51)50-34(16-24-68-50)45-40(14-7-18-56-45)65-23-20-55-28-42(65)64-22-6-5-13-39(64)44-43(33-11-3-4-12-36(33)62-52(44)67)46-32-10-2-1-9-31(32)27-37(61-46)53-63-38(29-69-53)54-58-21-26-71-54/h1-4,7-12,14-19,21,24-27,29-30,39,42,55,66H,5-6,13,20,22-23,28H2,(H,59,60)(H,62,67)
InChIKeyCRCYRERAOQFXMG-UHFFFAOYSA-N
MW974.15 g/mol
LogP11.03
Rot. Bonds10

About 3-[1-[1-[2-[2-[2-[4-(3-hydroxy-2-pyridinyl)-1H-imidazol-5-yl]thiophen-3-yl]furan-3-yl]-3-pyridinyl]piperazin-2-yl]piperidin-2-yl]-4-[3-[4-(1,3-thiazol-2-yl)-1,3-oxazol-2-yl]isoquinolin-1-yl]-1H-quinolin-2-one

3-[1-[1-[2-[2-[2-[4-(3-hydroxy-2-pyridinyl)-1H-imidazol-5-yl]thiophen-3-yl]furan-3-yl]-3-pyridinyl]piperazin-2-yl]piperidin-2-yl]-4-[3-[4-(1,3-thiazol-2-yl)-1,3-oxazol-2-yl]isoquinolin-1-yl]-1H-quinolin-2-one (PubChem CID 135984016) has the molecular formula C54H43N11O4S2 and a molecular weight of 974.15 g/mol. Its IUPAC name is 3-[1-[1-[2-[2-[2-[4-(3-hydroxy-2-pyridinyl)-1H-imidazol-5-yl]thiophen-3-yl]furan-3-yl]-3-pyridinyl]piperazin-2-yl]piperidin-2-yl]-4-[3-[4-(1,3-thiazol-2-yl)-1,3-oxazol-2-yl]isoquinolin-1-yl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[1-[1-[2-[2-[2-[4-(3-hydroxy-2-pyridinyl)-1H-imidazol-5-yl]thiophen-3-yl]furan-3-yl]-3-pyridinyl]piperazin-2-yl]piperidin-2-yl]-4-[3-[4-(1,3-thiazol-2-yl)-1,3-oxazol-2-yl]isoquinolin-1-yl]-1H-quinolin-2-one
PubChem CID135984016
Molecular FormulaC54H43N11O4S2
Molecular Weight974.15 g/mol
Exact Mass973.29
IUPAC Name3-[1-[1-[2-[2-[2-[4-(3-hydroxy-2-pyridinyl)-1H-imidazol-5-yl]thiophen-3-yl]furan-3-yl]-3-pyridinyl]piperazin-2-yl]piperidin-2-yl]-4-[3-[4-(1,3-thiazol-2-yl)-1,3-oxazol-2-yl]isoquinolin-1-yl]-1H-quinolin-2-one
SMILESO=c1[nH]c2ccccc2c(-c2nc(-c3nc(-c4nccs4)co3)cc3ccccc23)c1C1CCCCN1C1CNCCN1c1cccnc1-c1ccoc1-c1ccsc1-c1[nH]cnc1-c1ncccc1O
InChIInChI=1S/C54H43N11O4S2/c66-41-15-8-19-57-47(41)48-49(60-30-59-48)51-35(17-25-70-51)50-34(16-24-68-50)45-40(14-7-18-56-45)65-23-20-55-28-42(65)64-22-6-5-13-39(64)44-43(33-11-3-4-12-36(33)62-52(44)67)46-32-10-2-1-9-31(32)27-37(61-46)53-63-38(29-69-53)54-58-21-26-71-54/h1-4,7-12,14-19,21,24-27,29-30,39,42,55,66H,5-6,13,20,22-23,28H2,(H,59,60)(H,62,67)
InChIKeyCRCYRERAOQFXMG-UHFFFAOYSA-N
XLogP11.03
TPSA191.01 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.15
LogP ≤ 511.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 3-[1-[1-[2-[2-[2-[4-(3-hydroxy-2-pyridinyl)-1H-imidazol-5-yl]thiophen-3-yl]furan-3-yl]-3-pyridinyl]piperazin-2-yl]piperidin-2-yl]-4-[3-[4-(1,3-thiazol-2-yl)-1,3-oxazol-2-yl]isoquinolin-1-yl]-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[4-(1,3-oxazol-2-yl)-1,3-oxazol-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-2',4'-dimethyl-8'-[5-(1,3-thiazol-2-yl)-1,3-thiazol-2-yl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'S,4'S,4'aS)-10'-fluoro-8'-[3-(1H-imidazol-2-yl)propanoyl]-4'-methyl-2'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-(6-fluoro-3-pyridinyl)-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;(2'R,4'S,4'aS)-8'-[5-(1H-imidazol-2-yl)-1H-imidazol-2-yl]-2',4'-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 158293483
CID 161081028
CID 161081028
2-[3-[4-(pyridin-4-ylmethoxy)pyrido[3,4-d]pyrimidin-2-yl]phenyl]-1,3-oxazole;N-(pyridin-4-ylmethyl)-2-[8-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrido[3,4-d]pyrimidin-4-amine
CID 67992269
4-[8-amino-1-(4-methyl-1-benzofuran-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[8-amino-1-(7-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxamide;[4-[8-amino-1-[7-(1,3-thiazol-2-yl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methanol
CID 91153354
4-[8-amino-1-(4-methyl-1-benzofuran-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[8-amino-1-(7-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxamide;4-[8-amino-1-[7-(1,3-thiazol-2-yl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;[4-[8-amino-1-[7-(1,3-thiazol-2-yl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methanol
CID 91229474
4-[8-amino-1-(4-methyl-1-benzofuran-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[8-amino-1-(7-oxo-1,6-dihydropyrrolo[2,3-c]pyridin-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid;N-[[4-[8-amino-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide;[4-[8-amino-1-[7-(1,3-thiazol-2-yl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methanol
CID 91539982
4-[5-[3-[2-[4-[3-[3-[3-(1H-imidazol-2-yl)-1H-pyrrol-2-yl]thiophen-2-yl]furan-2-yl]-1,3-thiazol-2-yl]piperazin-1-yl]oxan-2-yl]-2-piperidin-1-yl-2-(1,3-thiazolidin-2-yl)pyrrolidin-3-yl]-3-(2-quinazolin-2-yl-1,3-oxazolidin-2-yl)morpholine
CID 123776950
2-[3-[2-[6-[3-(furan-2-yl)-5-pyrazin-2-yl-4-pyrimidin-2-yl-2-pyridinyl]-5-phenyl-4-(1H-pyrrol-2-ylsulfanyl)pyridazin-3-yl]-1H-imidazol-5-yl]-1H-pyrazol-4-yl]-4-(1,3-thiazol-2-yl)-1,3-oxazole
CID 136499328
2-[3-(furan-2-yl)-2-(1H-imidazol-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrrol-2-yl)-6-(1,3-thiazol-2-yl)-4-thiophen-2-ylcyclohexa-2,4-dien-1-yl]-1,3-oxazole
CID 141008273
2-[2-(furan-2-yl)-4-(1H-imidazol-2-yl)-3-piperazin-1-yl-2-pyridin-2-yl-5-(1,3-thiazol-2-yl)-1-thiophen-2-yl-4H-pyrimidin-6-yl]-1,3-oxazole
CID 141050954
2-[3-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-7-(1H-indol-2-yl)-1-quinolin-2-yl-6-quinoxalin-2-ylisoquinolin-4-yl]-1,3-benzoxazole
CID 141168079
2-[6-(furan-2-yl)-8-(1H-imidazol-2-yl)-2-pyridazin-3-yl-1-quinolin-2-yl-5-(1,3-thiazol-2-yl)-7-thiophen-2-yl-1-(triazin-4-yl)-3-(1H-triazol-4-yl)isoquinolin-4-yl]-1,3-oxazole
CID 141367252

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[2-[2-[2-[4-(3-hydroxy-2-pyridinyl)-1H-imidazol-5-yl]thiophen-3-yl]furan-3-yl]-3-pyridinyl]piperazin-2-yl]piperidin-2-yl]-4-[3-[4-(1,3-thiazol-2-yl)-1,3-oxazol-2-yl]isoquinolin-1-yl]-1H-quinolin-2-one?
The IUPAC name of 3-[1-[1-[2-[2-[2-[4-(3-hydroxy-2-pyridinyl)-1H-imidazol-5-yl]thiophen-3-yl]furan-3-yl]-3-pyridinyl]piperazin-2-yl]piperidin-2-yl]-4-[3-[4-(1,3-thiazol-2-yl)-1,3-oxazol-2-yl]isoquinolin-1-yl]-1H-quinolin-2-one (CID 135984016) is 3-[1-[1-[2-[2-[2-[4-(3-hydroxy-2-pyridinyl)-1H-imidazol-5-yl]thiophen-3-yl]furan-3-yl]-3-pyridinyl]piperazin-2-yl]piperidin-2-yl]-4-[3-[4-(1,3-thiazol-2-yl)-1,3-oxazol-2-yl]isoquinolin-1-yl]-1H-quinolin-2-one.
What is the SMILES notation for 3-[1-[1-[2-[2-[2-[4-(3-hydroxy-2-pyridinyl)-1H-imidazol-5-yl]thiophen-3-yl]furan-3-yl]-3-pyridinyl]piperazin-2-yl]piperidin-2-yl]-4-[3-[4-(1,3-thiazol-2-yl)-1,3-oxazol-2-yl]isoquinolin-1-yl]-1H-quinolin-2-one?
The canonical SMILES for 3-[1-[1-[2-[2-[2-[4-(3-hydroxy-2-pyridinyl)-1H-imidazol-5-yl]thiophen-3-yl]furan-3-yl]-3-pyridinyl]piperazin-2-yl]piperidin-2-yl]-4-[3-[4-(1,3-thiazol-2-yl)-1,3-oxazol-2-yl]isoquinolin-1-yl]-1H-quinolin-2-one is O=c1[nH]c2ccccc2c(-c2nc(-c3nc(-c4nccs4)co3)cc3ccccc23)c1C1CCCCN1C1CNCCN1c1cccnc1-c1ccoc1-c1ccsc1-c1[nH]cnc1-c1ncccc1O.
What is the InChIKey of 3-[1-[1-[2-[2-[2-[4-(3-hydroxy-2-pyridinyl)-1H-imidazol-5-yl]thiophen-3-yl]furan-3-yl]-3-pyridinyl]piperazin-2-yl]piperidin-2-yl]-4-[3-[4-(1,3-thiazol-2-yl)-1,3-oxazol-2-yl]isoquinolin-1-yl]-1H-quinolin-2-one?
The InChIKey is CRCYRERAOQFXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H43N11O4S2/c66-41-15-8-19-57-47(41)48-49(60-30-59-48)51-35(17-25-70-51)50-34(16-24-68-50)45-40(14-7-18-56-45)65-23-20-55-28-42(65)64-22-6-5-13-39(64)44-43(33-11-3-4-12-36(33)62-52(44)67)46-32-10-2-1-9-31(32)27-37(61-46)53-63-38(29-69-53)54-58-21-26-71-54/h1-4,7-12,14-19,21,24-27,29-30,39,42,55,66H,5-6,13,20,22-23,28H2,(H,59,60)(H,62,67).
What are the key properties of 3-[1-[1-[2-[2-[2-[4-(3-hydroxy-2-pyridinyl)-1H-imidazol-5-yl]thiophen-3-yl]furan-3-yl]-3-pyridinyl]piperazin-2-yl]piperidin-2-yl]-4-[3-[4-(1,3-thiazol-2-yl)-1,3-oxazol-2-yl]isoquinolin-1-yl]-1H-quinolin-2-one?
3-[1-[1-[2-[2-[2-[4-(3-hydroxy-2-pyridinyl)-1H-imidazol-5-yl]thiophen-3-yl]furan-3-yl]-3-pyridinyl]piperazin-2-yl]piperidin-2-yl]-4-[3-[4-(1,3-thiazol-2-yl)-1,3-oxazol-2-yl]isoquinolin-1-yl]-1H-quinolin-2-one has a molecular weight of 974.15 g/mol, XLogP of 11.03, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-[2-[2-[2-[4-(3-hydroxy-2-pyridinyl)-1H-imidazol-5-yl]thiophen-3-yl]furan-3-yl]-3-pyridinyl]piperazin-2-yl]piperidin-2-yl]-4-[3-[4-(1,3-thiazol-2-yl)-1,3-oxazol-2-yl]isoquinolin-1-yl]-1H-quinolin-2-one is sourced from PubChem (CID 135984016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).