CID 166145529

C53H76BN8O5 — CID 166145529

IUPAC—
SMILESC=CC(=O)N1C[B]C1.C=COCC(C)(C)Cc1c(-c2cccnc2C(C)OC)n(CC)c2ccc(-c3cccc(CC(NC(=C)C(C4COC4)N(C)C=C)C(=O)CCCCNN)c3)cc12.CN
InChIInChI=1S/C47H64N6O4.C5H7BNO.CH5N/c1-10-52(8)45(37-29-57-30-37)32(4)51-41(43(54)20-13-14-24-50-48)26-34-17-15-18-35(25-34)36-21-22-42-39(27-36)40(28-47(6,7)31-56-12-3)46(53(42)11-2)38-19-16-23-49-44(38)33(5)55-9;1-2-5(8)7-3-6-4-7;1-2/h10,12,15-19,21-23,25,27,33,37,41,45,50-51H,1,3-4,11,13-14,20,24,26,28-31,48H2,2,5-9H3;2H,1,3-4H2;2H2,1H3
InChIKeyBHUGECDAKJPZCQ-UHFFFAOYSA-N
MW916.05 g/mol
LogP7.34
Rot. Bonds25

About CID 166145529

CID 166145529 (PubChem CID 166145529) has the molecular formula C53H76BN8O5 and a molecular weight of 916.05 g/mol.

Molecular Properties

Compound NameCID 166145529
PubChem CID166145529
Molecular FormulaC53H76BN8O5
Molecular Weight916.05 g/mol
Exact Mass915.60
IUPAC Name—
SMILESC=CC(=O)N1C[B]C1.C=COCC(C)(C)Cc1c(-c2cccnc2C(C)OC)n(CC)c2ccc(-c3cccc(CC(NC(=C)C(C4COC4)N(C)C=C)C(=O)CCCCNN)c3)cc12.CN
InChIInChI=1S/C47H64N6O4.C5H7BNO.CH5N/c1-10-52(8)45(37-29-57-30-37)32(4)51-41(43(54)20-13-14-24-50-48)26-34-17-15-18-35(25-34)36-21-22-42-39(27-36)40(28-47(6,7)31-56-12-3)46(53(42)11-2)38-19-16-23-49-44(38)33(5)55-9;1-2-5(8)7-3-6-4-7;1-2/h10,12,15-19,21-23,25,27,33,37,41,45,50-51H,1,3-4,11,13-14,20,24,26,28-31,48H2,2,5-9H3;2H,1,3-4H2;2H2,1H3
InChIKeyBHUGECDAKJPZCQ-UHFFFAOYSA-N
XLogP7.34
TPSA162.23 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.05
LogP ≤ 57.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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 166144085
CID 166144085
[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
CID 166145302
CID 166145302
[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
[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
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-[1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-5-[3-[3-[(3R)-3-methyldiazinan-1-yl]-2-[[3-methyl-2-[methyl-(2-prop-2-enoyl-2-azabicyclo[3.1.0]hexane-4-carbonyl)amino]butanoyl]amino]-3-oxopropyl]phenyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 169183255
[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;2-methyl-1-prop-2-enoylazetidine-3-carbaldehyde
CID 166143980
[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-fluoro-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 166144182
[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
(3R)-1-[(2S)-3-[3-[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]pyrrolidine-3-carboxylic acid
CID 168880400
[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[(4,4-difluoro-1-prop-2-enoylpyrrolidine-3-carbonyl)-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate
CID 166145242

Frequently Asked Questions

What is the IUPAC name of CID 166145529?
The IUPAC name of CID 166145529 (CID 166145529) is not available.
What is the SMILES notation for CID 166145529?
The canonical SMILES for CID 166145529 is C=CC(=O)N1C[B]C1.C=COCC(C)(C)Cc1c(-c2cccnc2C(C)OC)n(CC)c2ccc(-c3cccc(CC(NC(=C)C(C4COC4)N(C)C=C)C(=O)CCCCNN)c3)cc12.CN.
What is the InChIKey of CID 166145529?
The InChIKey is BHUGECDAKJPZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H64N6O4.C5H7BNO.CH5N/c1-10-52(8)45(37-29-57-30-37)32(4)51-41(43(54)20-13-14-24-50-48)26-34-17-15-18-35(25-34)36-21-22-42-39(27-36)40(28-47(6,7)31-56-12-3)46(53(42)11-2)38-19-16-23-49-44(38)33(5)55-9;1-2-5(8)7-3-6-4-7;1-2/h10,12,15-19,21-23,25,27,33,37,41,45,50-51H,1,3-4,11,13-14,20,24,26,28-31,48H2,2,5-9H3;2H,1,3-4H2;2H2,1H3.
What are the key properties of CID 166145529?
CID 166145529 has a molecular weight of 916.05 g/mol, XLogP of 7.34, 25 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166145529 is sourced from PubChem (CID 166145529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).