CID 166144085

C54H79BFN8O4 — CID 166144085

IUPAC—
SMILESC=CC(=O)N1C[B]C1.C=COCC(C)(C)Cc1c(-c2cccnc2C(C)OC)n(CC)c2ccc(-c3cc(CF)cc(CC(NC(=C)C(C(C)C)N(C)C=C)C(=O)CCCCNN)c3)cc12.CN
InChIInChI=1S/C48H67FN6O3.C5H7BNO.CH5N/c1-12-54(10)46(32(4)5)33(6)53-42(44(56)19-15-16-23-52-50)27-35-24-36(30-49)26-38(25-35)37-20-21-43-40(28-37)41(29-48(8,9)31-58-14-3)47(55(43)13-2)39-18-17-22-51-45(39)34(7)57-11;1-2-5(8)7-3-6-4-7;1-2/h12,14,17-18,20-22,24-26,28,32,34,42,46,52-53H,1,3,6,13,15-16,19,23,27,29-31,50H2,2,4-5,7-11H3;2H,1,3-4H2;2H2,1H3
InChIKeyMSCDOWQNBOVFCL-UHFFFAOYSA-N
MW934.09 g/mol
LogP8.82
Rot. Bonds26

About CID 166144085

CID 166144085 (PubChem CID 166144085) has the molecular formula C54H79BFN8O4 and a molecular weight of 934.09 g/mol.

Molecular Properties

Compound NameCID 166144085
PubChem CID166144085
Molecular FormulaC54H79BFN8O4
Molecular Weight934.09 g/mol
Exact Mass933.63
IUPAC Name—
SMILESC=CC(=O)N1C[B]C1.C=COCC(C)(C)Cc1c(-c2cccnc2C(C)OC)n(CC)c2ccc(-c3cc(CF)cc(CC(NC(=C)C(C(C)C)N(C)C=C)C(=O)CCCCNN)c3)cc12.CN
InChIInChI=1S/C48H67FN6O3.C5H7BNO.CH5N/c1-12-54(10)46(32(4)5)33(6)53-42(44(56)19-15-16-23-52-50)27-35-24-36(30-49)26-38(25-35)37-20-21-43-40(28-37)41(29-48(8,9)31-58-14-3)47(55(43)13-2)39-18-17-22-51-45(39)34(7)57-11;1-2-5(8)7-3-6-4-7;1-2/h12,14,17-18,20-22,24-26,28,32,34,42,46,52-53H,1,3,6,13,15-16,19,23,27,29-31,50H2,2,4-5,7-11H3;2H,1,3-4H2;2H2,1H3
InChIKeyMSCDOWQNBOVFCL-UHFFFAOYSA-N
XLogP8.82
TPSA153.00 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.09
LogP ≤ 58.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 166145529
CID 166145529
CID 166145302
CID 166145302
N-[1-(diazinan-1-yl)-3-[3-[3-(3-ethenoxy-2,2-dimethylpropyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-5-hydroxyphenyl]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide
CID 166145388
[3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-(4-prop-2-enoylpiperazine-1-carbonyl)amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 168983242
[3-[1-ethyl-5-[3-[2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-(oxazinan-2-yl)-3-oxopropyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one
CID 166145537
[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-prop-2-enoyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde
CID 171516432
[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-2-[2-[1-(difluoromethoxy)ethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate;1-pyrrolidin-1-ylprop-2-en-1-one
CID 166115485
[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 166115460
[(2S)-3-[3-(2,2-difluoroethyl)-5-[1-ethyl-3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-5-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl] diazinane-3-carboxylate
CID 175409921
[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-(2-methylazetidin-1-yl)prop-2-en-1-one
CID 171516812
sodium;[3-[5-[3-[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-[ethylamino(methyl)amino]-3-oxopropyl]-5-methylphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;2-(3-formylpyrrolidin-1-yl)prop-2-enylazanide
CID 171516677
[3-[1-ethyl-5-[3-(fluoromethyl)-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] diazinane-3-carboxylate
CID 175451616

Frequently Asked Questions

What is the IUPAC name of CID 166144085?
The IUPAC name of CID 166144085 (CID 166144085) is not available.
What is the SMILES notation for CID 166144085?
The canonical SMILES for CID 166144085 is C=CC(=O)N1C[B]C1.C=COCC(C)(C)Cc1c(-c2cccnc2C(C)OC)n(CC)c2ccc(-c3cc(CF)cc(CC(NC(=C)C(C(C)C)N(C)C=C)C(=O)CCCCNN)c3)cc12.CN.
What is the InChIKey of CID 166144085?
The InChIKey is MSCDOWQNBOVFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H67FN6O3.C5H7BNO.CH5N/c1-12-54(10)46(32(4)5)33(6)53-42(44(56)19-15-16-23-52-50)27-35-24-36(30-49)26-38(25-35)37-20-21-43-40(28-37)41(29-48(8,9)31-58-14-3)47(55(43)13-2)39-18-17-22-51-45(39)34(7)57-11;1-2-5(8)7-3-6-4-7;1-2/h12,14,17-18,20-22,24-26,28,32,34,42,46,52-53H,1,3,6,13,15-16,19,23,27,29-31,50H2,2,4-5,7-11H3;2H,1,3-4H2;2H2,1H3.
What are the key properties of CID 166144085?
CID 166144085 has a molecular weight of 934.09 g/mol, XLogP of 8.82, 26 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166144085 is sourced from PubChem (CID 166144085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).