CID 89224015

C35H45B2N5O5 — CID 89224015

IUPAC—
SMILES[B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCCCCC3)CC2)cc([B])c1O
InChIInChI=1S/C35H45B2N5O5/c36-28-21-24(22-29(37)32(28)43)23-31(33(44)40-19-17-39(18-20-40)26-8-3-1-2-4-9-26)47-35(46)41-14-12-27(13-15-41)42-16-11-25-7-5-6-10-30(25)38-34(42)45/h5-7,10,21-22,26-27,31,43H,1-4,8-9,11-20,23H2,(H,38,45)/t31-/m1/s1
InChIKeyJSGMFRHNTSKPLN-WJOKGBTCSA-N
MW637.40 g/mol
LogP2.45
Rot. Bonds6

About CID 89224015

CID 89224015 (PubChem CID 89224015) has the molecular formula C35H45B2N5O5 and a molecular weight of 637.40 g/mol.

Molecular Properties

Compound NameCID 89224015
PubChem CID89224015
Molecular FormulaC35H45B2N5O5
Molecular Weight637.40 g/mol
Exact Mass637.36
IUPAC Name—
SMILES[B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCCCCC3)CC2)cc([B])c1O
InChIInChI=1S/C35H45B2N5O5/c36-28-21-24(22-29(37)32(28)43)23-31(33(44)40-19-17-39(18-20-40)26-8-3-1-2-4-9-26)47-35(46)41-14-12-27(13-15-41)42-16-11-25-7-5-6-10-30(25)38-34(42)45/h5-7,10,21-22,26-27,31,43H,1-4,8-9,11-20,23H2,(H,38,45)/t31-/m1/s1
InChIKeyJSGMFRHNTSKPLN-WJOKGBTCSA-N
XLogP2.45
TPSA105.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.40
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(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
CID 89227819
CID 89227819
CID 89227790
CID 89227790
CID 89227949
CID 89227949
CID 89223905
CID 89223905
[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
CID 89223992
CID 89223992
[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 25008981
CID 89224022
CID 89224022
CID 89227939
CID 89227939
[3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 67312066
CID 89227793
CID 89227793

Frequently Asked Questions

What is the IUPAC name of CID 89224015?
The IUPAC name of CID 89224015 (CID 89224015) is not available.
What is the SMILES notation for CID 89224015?
The canonical SMILES for CID 89224015 is [B]c1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCCCCC3)CC2)cc([B])c1O.
What is the InChIKey of CID 89224015?
The InChIKey is JSGMFRHNTSKPLN-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H45B2N5O5/c36-28-21-24(22-29(37)32(28)43)23-31(33(44)40-19-17-39(18-20-40)26-8-3-1-2-4-9-26)47-35(46)41-14-12-27(13-15-41)42-16-11-25-7-5-6-10-30(25)38-34(42)45/h5-7,10,21-22,26-27,31,43H,1-4,8-9,11-20,23H2,(H,38,45)/t31-/m1/s1.
What are the key properties of CID 89224015?
CID 89224015 has a molecular weight of 637.40 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89224015 is sourced from PubChem (CID 89224015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).