CID 174036964

C26H28B3N9O6 — CID 174036964

IUPAC—
SMILES[B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2nc(CN3CCN(C(=O)OC)CC3)no2)c1OC
InChIInChI=1S/C26H28B3N9O6/c1-42-21-15(24-32-19(36-44-24)13-37-8-10-38(11-9-37)25(41)43-2)4-3-5-16(21)30-17-12-18(31-22(39)14-6-7-14)34-35-20(17)23(40)33-26(27,28)29/h3-5,12,14H,6-11,13H2,1-2H3,(H,33,40)(H2,30,31,34,39)
InChIKeyGCDCCGQHCLNHEB-UHFFFAOYSA-N
MW595.00 g/mol
LogP0.36
Rot. Bonds10

About CID 174036964

CID 174036964 (PubChem CID 174036964) has the molecular formula C26H28B3N9O6 and a molecular weight of 595.00 g/mol.

Molecular Properties

Compound NameCID 174036964
PubChem CID174036964
Molecular FormulaC26H28B3N9O6
Molecular Weight595.00 g/mol
Exact Mass595.24
IUPAC Name—
SMILES[B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2nc(CN3CCN(C(=O)OC)CC3)no2)c1OC
InChIInChI=1S/C26H28B3N9O6/c1-42-21-15(24-32-19(36-44-24)13-37-8-10-38(11-9-37)25(41)43-2)4-3-5-16(21)30-17-12-18(31-22(39)14-6-7-14)34-35-20(17)23(40)33-26(27,28)29/h3-5,12,14H,6-11,13H2,1-2H3,(H,33,40)(H2,30,31,34,39)
InChIKeyGCDCCGQHCLNHEB-UHFFFAOYSA-N
XLogP0.36
TPSA176.94 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.00
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]anilino]pyridazine-3-carboxamide
CID 166585048
CID 174037185
CID 174037185
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 174037068
CID 174037068
CID 174037160
CID 174037160
CID 174036867
CID 174036867
4-[3-[3-[(4-acetyl-2-oxopiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166584945
CID 174037062
CID 174037062
CID 174037209
CID 174037209
CID 174037207
CID 174037207

Frequently Asked Questions

What is the IUPAC name of CID 174036964?
The IUPAC name of CID 174036964 (CID 174036964) is not available.
What is the SMILES notation for CID 174036964?
The canonical SMILES for CID 174036964 is [B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2nc(CN3CCN(C(=O)OC)CC3)no2)c1OC.
What is the InChIKey of CID 174036964?
The InChIKey is GCDCCGQHCLNHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28B3N9O6/c1-42-21-15(24-32-19(36-44-24)13-37-8-10-38(11-9-37)25(41)43-2)4-3-5-16(21)30-17-12-18(31-22(39)14-6-7-14)34-35-20(17)23(40)33-26(27,28)29/h3-5,12,14H,6-11,13H2,1-2H3,(H,33,40)(H2,30,31,34,39).
What are the key properties of CID 174036964?
CID 174036964 has a molecular weight of 595.00 g/mol, XLogP of 0.36, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174036964 is sourced from PubChem (CID 174036964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).