CID 88898751

C36H37BN4O9 — CID 88898751

IUPAC—
SMILES[B]OC(=O)N1c2cc(OCCCOc3cc4c(cc3OC)C(=O)N3C=C(/C=C/C)C[C@H]3C=N4)c(OC)cc2C(=O)N2C=C(/C=C/C)C[C@H]2[C@@H]1O
InChIInChI=1S/C36H37BN4O9/c1-5-8-21-12-23-18-38-26-16-31(29(46-3)14-24(26)33(42)39(23)19-21)48-10-7-11-49-32-17-27-25(15-30(32)47-4)34(43)40-20-22(9-6-2)13-28(40)35(44)41(27)36(45)50-37/h5-6,8-9,14-20,23,28,35,44H,7,10-13H2,1-4H3/b8-5+,9-6+/t23-,28-,35-/m0/s1
InChIKeyUEGYEGZRAZMRFV-ORYWGIGNSA-N
MW680.52 g/mol
LogP4.98
Rot. Bonds10

About CID 88898751

CID 88898751 (PubChem CID 88898751) has the molecular formula C36H37BN4O9 and a molecular weight of 680.52 g/mol.

Molecular Properties

Compound NameCID 88898751
PubChem CID88898751
Molecular FormulaC36H37BN4O9
Molecular Weight680.52 g/mol
Exact Mass680.27
IUPAC Name—
SMILES[B]OC(=O)N1c2cc(OCCCOc3cc4c(cc3OC)C(=O)N3C=C(/C=C/C)C[C@H]3C=N4)c(OC)cc2C(=O)N2C=C(/C=C/C)C[C@H]2[C@@H]1O
InChIInChI=1S/C36H37BN4O9/c1-5-8-21-12-23-18-38-26-16-31(29(46-3)14-24(26)33(42)39(23)19-21)48-10-7-11-49-32-17-27-25(15-30(32)47-4)34(43)40-20-22(9-6-2)13-28(40)35(44)41(27)36(45)50-37/h5-6,8-9,14-20,23,28,35,44H,7,10-13H2,1-4H3/b8-5+,9-6+/t23-,28-,35-/m0/s1
InChIKeyUEGYEGZRAZMRFV-ORYWGIGNSA-N
XLogP4.98
TPSA139.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.52
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

[4-[3-[(2-iodoacetyl)amino]-2-oxopropyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 157086682
(6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 165042798
[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2-methoxy-3-[3-[[2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 144894192
[4-[[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]methyl]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 157178425
iodo (6S,6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-fluorophenyl)-6-hydroxy-2-methoxy-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 134507162
CID 58473106
CID 58473106
[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[3-[[(6aS)-11-hydroxy-2-methoxy-8-[(E)-prop-1-enyl]-7,11-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 135217871
[4-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 58473150
[4-[2-[[2-[3-[2-[2-[2-[2-[[2-(9-bicyclo[6.1.0]nona-1(8),2,4,6-tetraenyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 6-hydroxy-2-methoxy-3-[3-[(2-methoxy-11-oxo-8-prop-1-enyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-11-oxo-8-prop-1-enyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 123853894
3-butoxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-8-carbaldehyde
CID 122414565
methyl 2-[(6aR)-3-[3-[[(6aS)-2-methoxy-8-(2-methoxy-2-oxoethyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]acetate
CID 140504023
[4-[[4-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]-2-oxobutyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 58473189

Frequently Asked Questions

What is the IUPAC name of CID 88898751?
The IUPAC name of CID 88898751 (CID 88898751) is not available.
What is the SMILES notation for CID 88898751?
The canonical SMILES for CID 88898751 is [B]OC(=O)N1c2cc(OCCCOc3cc4c(cc3OC)C(=O)N3C=C(/C=C/C)C[C@H]3C=N4)c(OC)cc2C(=O)N2C=C(/C=C/C)C[C@H]2[C@@H]1O.
What is the InChIKey of CID 88898751?
The InChIKey is UEGYEGZRAZMRFV-ORYWGIGNSA-N. The full InChI is InChI=1S/C36H37BN4O9/c1-5-8-21-12-23-18-38-26-16-31(29(46-3)14-24(26)33(42)39(23)19-21)48-10-7-11-49-32-17-27-25(15-30(32)47-4)34(43)40-20-22(9-6-2)13-28(40)35(44)41(27)36(45)50-37/h5-6,8-9,14-20,23,28,35,44H,7,10-13H2,1-4H3/b8-5+,9-6+/t23-,28-,35-/m0/s1.
What are the key properties of CID 88898751?
CID 88898751 has a molecular weight of 680.52 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88898751 is sourced from PubChem (CID 88898751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).