CID 90431739

C56H60BFN11O5S — CID 90431739

IUPAC—
SMILESCN1C(=O)c2ccccc2N(C)C2N=C(Nc3ccc(C(=O)N4CCC(N5CCN(C(=O)CCCCCNC(=O)COc6ccc(C7=N/C(=C\c8ccc(-c9cccs9)n8[B]F)C=C7)cc6)CC5)CC4)cc3)NC=C21
InChIInChI=1S/C56H60BFN11O5S/c1-64-47-10-6-5-9-45(47)55(73)65(2)49-36-60-56(63-53(49)64)62-40-17-13-39(14-18-40)54(72)68-28-25-42(26-29-68)66-30-32-67(33-31-66)52(71)12-4-3-7-27-59-51(70)37-74-44-21-15-38(16-22-44)46-23-19-41(61-46)35-43-20-24-48(69(43)57-58)50-11-8-34-75-50/h5-6,8-11,13-24,34-36,42,53H,3-4,7,12,25-33,37H2,1-2H3,(H,59,70)(H2,60,62,63)/b41-35-
InChIKeyOIUKPMAZPMWMLX-LCNSVZBRSA-N
MW1029.05 g/mol
LogP7.23
Rot. Bonds16

About CID 90431739

CID 90431739 (PubChem CID 90431739) has the molecular formula C56H60BFN11O5S and a molecular weight of 1029.05 g/mol.

Molecular Properties

Compound NameCID 90431739
PubChem CID90431739
Molecular FormulaC56H60BFN11O5S
Molecular Weight1029.05 g/mol
Exact Mass1028.46
IUPAC Name—
SMILESCN1C(=O)c2ccccc2N(C)C2N=C(Nc3ccc(C(=O)N4CCC(N5CCN(C(=O)CCCCCNC(=O)COc6ccc(C7=N/C(=C\c8ccc(-c9cccs9)n8[B]F)C=C7)cc6)CC5)CC4)cc3)NC=C21
InChIInChI=1S/C56H60BFN11O5S/c1-64-47-10-6-5-9-45(47)55(73)65(2)49-36-60-56(63-53(49)64)62-40-17-13-39(14-18-40)54(72)68-28-25-42(26-29-68)66-30-32-67(33-31-66)52(71)12-4-3-7-27-59-51(70)37-74-44-21-15-38(16-22-44)46-23-19-41(61-46)35-43-20-24-48(69(43)57-58)50-11-8-34-75-50/h5-6,8-11,13-24,34-36,42,53H,3-4,7,12,25-33,37H2,1-2H3,(H,59,70)(H2,60,62,63)/b41-35-
InChIKeyOIUKPMAZPMWMLX-LCNSVZBRSA-N
XLogP7.23
TPSA159.45 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.05
LogP ≤ 57.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethyl-3,11a-dihydropyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 144728406
6-[[2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]-N-[2-[2-[2-[[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]ethoxy]ethoxy]ethyl]hexanamide
CID 11614843
1-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]-3-methylbutan-2-one
CID 174304981
N-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 112824013
N-[3-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]propyl]-8-oxo-9-[4-[(E)-2-(12-thiophen-2-yl-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]nonanamide
CID 158332184
2-[4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108543881
2-(4-anilinophenoxy)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
CID 18156952
[3-methoxy-4-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone;1-[4-[4-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 118413159
1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110868327
6-[[2-[4-[(E)-2-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]acetyl]amino]-N-[3-[[3-[4-(7-hydroxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)anilino]-3-oxopropyl]amino]-3-oxopropyl]hexanamide
CID 25253619
(4-butoxyphenyl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 32900914
tert-butyl N-[4-oxo-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butyl]carbamate
CID 55523991

Frequently Asked Questions

What is the IUPAC name of CID 90431739?
The IUPAC name of CID 90431739 (CID 90431739) is not available.
What is the SMILES notation for CID 90431739?
The canonical SMILES for CID 90431739 is CN1C(=O)c2ccccc2N(C)C2N=C(Nc3ccc(C(=O)N4CCC(N5CCN(C(=O)CCCCCNC(=O)COc6ccc(C7=N/C(=C\c8ccc(-c9cccs9)n8[B]F)C=C7)cc6)CC5)CC4)cc3)NC=C21.
What is the InChIKey of CID 90431739?
The InChIKey is OIUKPMAZPMWMLX-LCNSVZBRSA-N. The full InChI is InChI=1S/C56H60BFN11O5S/c1-64-47-10-6-5-9-45(47)55(73)65(2)49-36-60-56(63-53(49)64)62-40-17-13-39(14-18-40)54(72)68-28-25-42(26-29-68)66-30-32-67(33-31-66)52(71)12-4-3-7-27-59-51(70)37-74-44-21-15-38(16-22-44)46-23-19-41(61-46)35-43-20-24-48(69(43)57-58)50-11-8-34-75-50/h5-6,8-11,13-24,34-36,42,53H,3-4,7,12,25-33,37H2,1-2H3,(H,59,70)(H2,60,62,63)/b41-35-.
What are the key properties of CID 90431739?
CID 90431739 has a molecular weight of 1029.05 g/mol, XLogP of 7.23, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90431739 is sourced from PubChem (CID 90431739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).