2-(2-hydroxy-2-methylpropyl)-6-[7-[4-[4-[7-[3-[3-[7-(piperidine-1-carbonyl)-4-pyridin-3-ylquinazolin-2-yl]phenyl]piperidine-1-carbonyl]-4-pyridin-4-ylquinazolin-2-yl]phenyl]piperidine-1-carbonyl]quinoxalin-2-yl]isoquinolin-1-one

C77H68N12O5 — CID 142410144

IUPAC2-(2-hydroxy-2-methylpropyl)-6-[7-[4-[4-[7-[3-[3-[7-(piperidine-1-carbonyl)-4-pyridin-3-ylquinazolin-2-yl]phenyl]piperidine-1-carbonyl]-4-pyridin-4-ylquinazolin-2-yl]phenyl]piperidine-1-carbonyl]quinoxalin-2-yl]isoquinolin-1-one
SMILESCC(C)(O)Cn1ccc2cc(-c3cnc4ccc(C(=O)N5CCC(c6ccc(-c7nc(-c8ccncc8)c8ccc(C(=O)N9CCCC(c%10cccc(-c%11nc(-c%12cccnc%12)c%12ccc(C(=O)N%13CCCCC%13)cc%12n%11)c%10)C9)cc8n7)cc6)CC5)cc4n3)ccc2c1=O
InChIInChI=1S/C77H68N12O5/c1-77(2,94)47-89-38-29-53-40-54(17-21-61(53)76(89)93)68-45-80-64-24-20-58(43-67(64)81-68)74(91)87-36-27-49(28-37-87)48-13-15-51(16-14-48)71-82-65-42-57(19-22-62(65)69(84-71)50-25-31-78-32-26-50)75(92)88-35-8-12-60(46-88)52-9-6-10-55(39-52)72-83-66-41-56(73(90)86-33-4-3-5-34-86)18-23-63(66)70(85-72)59-11-7-30-79-44-59/h6-7,9-11,13-26,29-32,38-45,49,60,94H,3-5,8,12,27-28,33-37,46-47H2,1-2H3
InChIKeyMDGUCWQYHYPSPZ-UHFFFAOYSA-N
MW1241.47 g/mol
LogP13.39
Rot. Bonds12

About 2-(2-hydroxy-2-methylpropyl)-6-[7-[4-[4-[7-[3-[3-[7-(piperidine-1-carbonyl)-4-pyridin-3-ylquinazolin-2-yl]phenyl]piperidine-1-carbonyl]-4-pyridin-4-ylquinazolin-2-yl]phenyl]piperidine-1-carbonyl]quinoxalin-2-yl]isoquinolin-1-one

2-(2-hydroxy-2-methylpropyl)-6-[7-[4-[4-[7-[3-[3-[7-(piperidine-1-carbonyl)-4-pyridin-3-ylquinazolin-2-yl]phenyl]piperidine-1-carbonyl]-4-pyridin-4-ylquinazolin-2-yl]phenyl]piperidine-1-carbonyl]quinoxalin-2-yl]isoquinolin-1-one (PubChem CID 142410144) has the molecular formula C77H68N12O5 and a molecular weight of 1241.47 g/mol. Its IUPAC name is 2-(2-hydroxy-2-methylpropyl)-6-[7-[4-[4-[7-[3-[3-[7-(piperidine-1-carbonyl)-4-pyridin-3-ylquinazolin-2-yl]phenyl]piperidine-1-carbonyl]-4-pyridin-4-ylquinazolin-2-yl]phenyl]piperidine-1-carbonyl]quinoxalin-2-yl]isoquinolin-1-one.

Molecular Properties

Compound Name2-(2-hydroxy-2-methylpropyl)-6-[7-[4-[4-[7-[3-[3-[7-(piperidine-1-carbonyl)-4-pyridin-3-ylquinazolin-2-yl]phenyl]piperidine-1-carbonyl]-4-pyridin-4-ylquinazolin-2-yl]phenyl]piperidine-1-carbonyl]quinoxalin-2-yl]isoquinolin-1-one
PubChem CID142410144
Molecular FormulaC77H68N12O5
Molecular Weight1241.47 g/mol
Exact Mass1240.54
IUPAC Name2-(2-hydroxy-2-methylpropyl)-6-[7-[4-[4-[7-[3-[3-[7-(piperidine-1-carbonyl)-4-pyridin-3-ylquinazolin-2-yl]phenyl]piperidine-1-carbonyl]-4-pyridin-4-ylquinazolin-2-yl]phenyl]piperidine-1-carbonyl]quinoxalin-2-yl]isoquinolin-1-one
SMILESCC(C)(O)Cn1ccc2cc(-c3cnc4ccc(C(=O)N5CCC(c6ccc(-c7nc(-c8ccncc8)c8ccc(C(=O)N9CCCC(c%10cccc(-c%11nc(-c%12cccnc%12)c%12ccc(C(=O)N%13CCCCC%13)cc%12n%11)c%10)C9)cc8n7)cc6)CC5)cc4n3)ccc2c1=O
InChIInChI=1S/C77H68N12O5/c1-77(2,94)47-89-38-29-53-40-54(17-21-61(53)76(89)93)68-45-80-64-24-20-58(43-67(64)81-68)74(91)87-36-27-49(28-37-87)48-13-15-51(16-14-48)71-82-65-42-57(19-22-62(65)69(84-71)50-25-31-78-32-26-50)75(92)88-35-8-12-60(46-88)52-9-6-10-55(39-52)72-83-66-41-56(73(90)86-33-4-3-5-34-86)18-23-63(66)70(85-72)59-11-7-30-79-44-59/h6-7,9-11,13-26,29-32,38-45,49,60,94H,3-5,8,12,27-28,33-37,46-47H2,1-2H3
InChIKeyMDGUCWQYHYPSPZ-UHFFFAOYSA-N
XLogP13.39
TPSA206.28 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001241.47
LogP ≤ 513.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 2-(2-hydroxy-2-methylpropyl)-6-[7-[4-[4-[7-[3-[3-[7-(piperidine-1-carbonyl)-4-pyridin-3-ylquinazolin-2-yl]phenyl]piperidine-1-carbonyl]-4-pyridin-4-ylquinazolin-2-yl]phenyl]piperidine-1-carbonyl]quinoxalin-2-yl]isoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

6-Methyl-2-(2-pyridinyl)-4-{[4-(2-pyrimidinyl)-1-piperazinyl]carbonyl}quinoline
CID 1257106
(4-Methylpiperazin-1-yl)-[3-(6-quinolin-3-ylquinazolin-4-yl)phenyl]methanone
CID 155512529
1-[4-[3-(6-Quinolin-3-ylquinazolin-4-yl)benzoyl]piperazin-1-yl]ethanone
CID 155533370
2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
CID 118396246
N-[4-methyl-3-[[2-[3-(1-prop-2-enoylpiperidin-4-yl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]isoquinoline-6-carboxamide
CID 172448688
N-[3-[[2-[3-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]anilino]pyrimidin-5-yl]carbamoyl]-4-methylphenyl]isoquinoline-6-carboxamide
CID 172449208
2,3-Bis(3-methylphenyl)-6-[4-(pyrimidin-2-YL)piperazine-1-carbonyl]quinoxaline
CID 22588009
11-[2-[3-[2-(10,12-Dioxo-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-11-yl)ethyl-methylamino]propyl-methylamino]ethyl]-3,6,11-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione
CID 10416845
[7,8-dimethyl-2-(2-methylpyrimidin-5-yl)quinolin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 95047070
1-[4(6-Fluoro-4-morpholin-4-yl-7-pyridin-3-yl-quinazolin-2-yl)-phenyl]-3-[4-(4-methyl-piperazine-1-carbonyl)-phenyl]-urea
CID 57334875
1-[4-[7-(2-Fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
CID 67515586
1-[2-Fluoro-4-(4-morpholin-4-yl-7-pyridin-4-ylquinazolin-2-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
CID 67515737

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-2-methylpropyl)-6-[7-[4-[4-[7-[3-[3-[7-(piperidine-1-carbonyl)-4-pyridin-3-ylquinazolin-2-yl]phenyl]piperidine-1-carbonyl]-4-pyridin-4-ylquinazolin-2-yl]phenyl]piperidine-1-carbonyl]quinoxalin-2-yl]isoquinolin-1-one?
The IUPAC name of 2-(2-hydroxy-2-methylpropyl)-6-[7-[4-[4-[7-[3-[3-[7-(piperidine-1-carbonyl)-4-pyridin-3-ylquinazolin-2-yl]phenyl]piperidine-1-carbonyl]-4-pyridin-4-ylquinazolin-2-yl]phenyl]piperidine-1-carbonyl]quinoxalin-2-yl]isoquinolin-1-one (CID 142410144) is 2-(2-hydroxy-2-methylpropyl)-6-[7-[4-[4-[7-[3-[3-[7-(piperidine-1-carbonyl)-4-pyridin-3-ylquinazolin-2-yl]phenyl]piperidine-1-carbonyl]-4-pyridin-4-ylquinazolin-2-yl]phenyl]piperidine-1-carbonyl]quinoxalin-2-yl]isoquinolin-1-one.
What is the SMILES notation for 2-(2-hydroxy-2-methylpropyl)-6-[7-[4-[4-[7-[3-[3-[7-(piperidine-1-carbonyl)-4-pyridin-3-ylquinazolin-2-yl]phenyl]piperidine-1-carbonyl]-4-pyridin-4-ylquinazolin-2-yl]phenyl]piperidine-1-carbonyl]quinoxalin-2-yl]isoquinolin-1-one?
The canonical SMILES for 2-(2-hydroxy-2-methylpropyl)-6-[7-[4-[4-[7-[3-[3-[7-(piperidine-1-carbonyl)-4-pyridin-3-ylquinazolin-2-yl]phenyl]piperidine-1-carbonyl]-4-pyridin-4-ylquinazolin-2-yl]phenyl]piperidine-1-carbonyl]quinoxalin-2-yl]isoquinolin-1-one is CC(C)(O)Cn1ccc2cc(-c3cnc4ccc(C(=O)N5CCC(c6ccc(-c7nc(-c8ccncc8)c8ccc(C(=O)N9CCCC(c%10cccc(-c%11nc(-c%12cccnc%12)c%12ccc(C(=O)N%13CCCCC%13)cc%12n%11)c%10)C9)cc8n7)cc6)CC5)cc4n3)ccc2c1=O.
What is the InChIKey of 2-(2-hydroxy-2-methylpropyl)-6-[7-[4-[4-[7-[3-[3-[7-(piperidine-1-carbonyl)-4-pyridin-3-ylquinazolin-2-yl]phenyl]piperidine-1-carbonyl]-4-pyridin-4-ylquinazolin-2-yl]phenyl]piperidine-1-carbonyl]quinoxalin-2-yl]isoquinolin-1-one?
The InChIKey is MDGUCWQYHYPSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H68N12O5/c1-77(2,94)47-89-38-29-53-40-54(17-21-61(53)76(89)93)68-45-80-64-24-20-58(43-67(64)81-68)74(91)87-36-27-49(28-37-87)48-13-15-51(16-14-48)71-82-65-42-57(19-22-62(65)69(84-71)50-25-31-78-32-26-50)75(92)88-35-8-12-60(46-88)52-9-6-10-55(39-52)72-83-66-41-56(73(90)86-33-4-3-5-34-86)18-23-63(66)70(85-72)59-11-7-30-79-44-59/h6-7,9-11,13-26,29-32,38-45,49,60,94H,3-5,8,12,27-28,33-37,46-47H2,1-2H3.
What are the key properties of 2-(2-hydroxy-2-methylpropyl)-6-[7-[4-[4-[7-[3-[3-[7-(piperidine-1-carbonyl)-4-pyridin-3-ylquinazolin-2-yl]phenyl]piperidine-1-carbonyl]-4-pyridin-4-ylquinazolin-2-yl]phenyl]piperidine-1-carbonyl]quinoxalin-2-yl]isoquinolin-1-one?
2-(2-hydroxy-2-methylpropyl)-6-[7-[4-[4-[7-[3-[3-[7-(piperidine-1-carbonyl)-4-pyridin-3-ylquinazolin-2-yl]phenyl]piperidine-1-carbonyl]-4-pyridin-4-ylquinazolin-2-yl]phenyl]piperidine-1-carbonyl]quinoxalin-2-yl]isoquinolin-1-one has a molecular weight of 1241.47 g/mol, XLogP of 13.39, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-2-methylpropyl)-6-[7-[4-[4-[7-[3-[3-[7-(piperidine-1-carbonyl)-4-pyridin-3-ylquinazolin-2-yl]phenyl]piperidine-1-carbonyl]-4-pyridin-4-ylquinazolin-2-yl]phenyl]piperidine-1-carbonyl]quinoxalin-2-yl]isoquinolin-1-one is sourced from PubChem (CID 142410144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).