CID 174037185

C24H26B3N9O5 — CID 174037185

IUPAC—
SMILES[B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2nc(CNC(=O)CN(C)C)no2)c1OC
InChIInChI=1S/C24H26B3N9O5/c1-36(2)11-18(37)28-10-17-31-23(41-35-17)13-5-4-6-14(20(13)40-3)29-15-9-16(30-21(38)12-7-8-12)33-34-19(15)22(39)32-24(25,26)27/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,28,37)(H,32,39)(H2,29,30,33,38)
InChIKeyUPOOXCNWQCQPHT-UHFFFAOYSA-N
MW552.97 g/mol
LogP-0.35
Rot. Bonds12

About CID 174037185

CID 174037185 (PubChem CID 174037185) has the molecular formula C24H26B3N9O5 and a molecular weight of 552.97 g/mol.

Molecular Properties

Compound NameCID 174037185
PubChem CID174037185
Molecular FormulaC24H26B3N9O5
Molecular Weight552.97 g/mol
Exact Mass553.23
IUPAC Name—
SMILES[B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2nc(CNC(=O)CN(C)C)no2)c1OC
InChIInChI=1S/C24H26B3N9O5/c1-36(2)11-18(37)28-10-17-31-23(41-35-17)13-5-4-6-14(20(13)40-3)29-15-9-16(30-21(38)12-7-8-12)33-34-19(15)22(39)32-24(25,26)27/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,28,37)(H,32,39)(H2,29,30,33,38)
InChIKeyUPOOXCNWQCQPHT-UHFFFAOYSA-N
XLogP-0.35
TPSA176.50 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.97
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

CID 174037066
CID 174037066
CID 174036876
CID 174036876
CID 174036964
CID 174036964
CID 174037062
CID 174037062
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]anilino]pyridazine-3-carboxamide
CID 166585048
CID 174036918
CID 174036918
CID 174037303
CID 174037303
CID 174037160
CID 174037160
CID 174037068
CID 174037068
6-(cyclopropanecarbonylamino)-4-[3-[3-[[4-(ethylcarbamoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166585086
CID 174037040
CID 174037040
CID 174037207
CID 174037207

Frequently Asked Questions

What is the IUPAC name of CID 174037185?
The IUPAC name of CID 174037185 (CID 174037185) is not available.
What is the SMILES notation for CID 174037185?
The canonical SMILES for CID 174037185 is [B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2nc(CNC(=O)CN(C)C)no2)c1OC.
What is the InChIKey of CID 174037185?
The InChIKey is UPOOXCNWQCQPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26B3N9O5/c1-36(2)11-18(37)28-10-17-31-23(41-35-17)13-5-4-6-14(20(13)40-3)29-15-9-16(30-21(38)12-7-8-12)33-34-19(15)22(39)32-24(25,26)27/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,28,37)(H,32,39)(H2,29,30,33,38).
What are the key properties of CID 174037185?
CID 174037185 has a molecular weight of 552.97 g/mol, XLogP of -0.35, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174037185 is sourced from PubChem (CID 174037185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).