CID 89223992

C35H44BN5O6 — CID 89223992

IUPAC—
SMILES[B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCOCC3)CC2)cc(C=C)c1O
InChIInChI=1S/C35H44BN5O6/c1-2-25-21-24(22-29(36)32(25)42)23-31(33(43)39-12-8-27(9-13-39)38-17-19-46-20-18-38)47-35(45)40-14-10-28(11-15-40)41-16-7-26-5-3-4-6-30(26)37-34(41)44/h2-6,21-22,27-28,31,42H,1,7-20,23H2,(H,37,44)/t31-/m1/s1
InChIKeyVIQWJXUSWBMXCX-WJOKGBTCSA-N
MW641.58 g/mol
LogP2.75
Rot. Bonds7

About CID 89223992

CID 89223992 (PubChem CID 89223992) has the molecular formula C35H44BN5O6 and a molecular weight of 641.58 g/mol.

Molecular Properties

Compound NameCID 89223992
PubChem CID89223992
Molecular FormulaC35H44BN5O6
Molecular Weight641.58 g/mol
Exact Mass641.34
IUPAC Name—
SMILES[B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCOCC3)CC2)cc(C=C)c1O
InChIInChI=1S/C35H44BN5O6/c1-2-25-21-24(22-29(36)32(25)42)23-31(33(43)39-12-8-27(9-13-39)38-17-19-46-20-18-38)47-35(45)40-14-10-28(11-15-40)41-16-7-26-5-3-4-6-30(26)37-34(41)44/h2-6,21-22,27-28,31,42H,1,7-20,23H2,(H,37,44)/t31-/m1/s1
InChIKeyVIQWJXUSWBMXCX-WJOKGBTCSA-N
XLogP2.75
TPSA114.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.58
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 89227819
CID 89227819
[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane
CID 158768967
CID 89224015
CID 89224015
CID 89227790
CID 89227790
[3-(3,5-dichloro-4-hydroxyphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 67302280
[3-(7-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 68609341
CID 89224022
CID 89224022
CID 89227949
CID 89227949
CID 89227793
CID 89227793
CID 89223905
CID 89223905
[3-(3,5-dichloro-4-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 67301853
[(2R)-1-(4-cycloheptylpiperazin-1-yl)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 11992538

Frequently Asked Questions

What is the IUPAC name of CID 89223992?
The IUPAC name of CID 89223992 (CID 89223992) is not available.
What is the SMILES notation for CID 89223992?
The canonical SMILES for CID 89223992 is [B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCOCC3)CC2)cc(C=C)c1O.
What is the InChIKey of CID 89223992?
The InChIKey is VIQWJXUSWBMXCX-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H44BN5O6/c1-2-25-21-24(22-29(36)32(25)42)23-31(33(43)39-12-8-27(9-13-39)38-17-19-46-20-18-38)47-35(45)40-14-10-28(11-15-40)41-16-7-26-5-3-4-6-30(26)37-34(41)44/h2-6,21-22,27-28,31,42H,1,7-20,23H2,(H,37,44)/t31-/m1/s1.
What are the key properties of CID 89223992?
CID 89223992 has a molecular weight of 641.58 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89223992 is sourced from PubChem (CID 89223992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).