CID 174036977

C29H32B3N7O5S — CID 174036977

IUPAC—
SMILES[B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(CC(=O)N3CCC(CCO)CC3)s2)c1OC
InChIInChI=1S/C29H32B3N7O5S/c1-44-25-19(28-33-15-18(45-28)13-23(41)39-10-7-16(8-11-39)9-12-40)3-2-4-20(25)34-21-14-22(35-26(42)17-5-6-17)37-38-24(21)27(43)36-29(30,31)32/h2-4,14-17,40H,5-13H2,1H3,(H,36,43)(H2,34,35,37,42)
InChIKeySOACOHINCMCBLI-UHFFFAOYSA-N
MW623.12 g/mol
LogP1.71
Rot. Bonds12

About CID 174036977

CID 174036977 (PubChem CID 174036977) has the molecular formula C29H32B3N7O5S and a molecular weight of 623.12 g/mol.

Molecular Properties

Compound NameCID 174036977
PubChem CID174036977
Molecular FormulaC29H32B3N7O5S
Molecular Weight623.12 g/mol
Exact Mass623.25
IUPAC Name—
SMILES[B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(CC(=O)N3CCC(CCO)CC3)s2)c1OC
InChIInChI=1S/C29H32B3N7O5S/c1-44-25-19(28-33-15-18(45-28)13-23(41)39-10-7-16(8-11-39)9-12-40)3-2-4-20(25)34-21-14-22(35-26(42)17-5-6-17)37-38-24(21)27(43)36-29(30,31)32/h2-4,14-17,40H,5-13H2,1H3,(H,36,43)(H2,34,35,37,42)
InChIKeySOACOHINCMCBLI-UHFFFAOYSA-N
XLogP1.71
TPSA158.67 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.12
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

CID 174036894
CID 174036894
CID 174036974
CID 174036974
CID 174037304
CID 174037304
CID 174037088
CID 174037088
CID 174037066
CID 174037066
CID 174037303
CID 174037303
CID 174037209
CID 174037209
CID 174036918
CID 174036918
CID 174037207
CID 174037207
CID 174037040
CID 174037040
4-[3-(5-amino-1,3-thiazol-2-yl)-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 166584853
CID 174036964
CID 174036964

Frequently Asked Questions

What is the IUPAC name of CID 174036977?
The IUPAC name of CID 174036977 (CID 174036977) is not available.
What is the SMILES notation for CID 174036977?
The canonical SMILES for CID 174036977 is [B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(CC(=O)N3CCC(CCO)CC3)s2)c1OC.
What is the InChIKey of CID 174036977?
The InChIKey is SOACOHINCMCBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32B3N7O5S/c1-44-25-19(28-33-15-18(45-28)13-23(41)39-10-7-16(8-11-39)9-12-40)3-2-4-20(25)34-21-14-22(35-26(42)17-5-6-17)37-38-24(21)27(43)36-29(30,31)32/h2-4,14-17,40H,5-13H2,1H3,(H,36,43)(H2,34,35,37,42).
What are the key properties of CID 174036977?
CID 174036977 has a molecular weight of 623.12 g/mol, XLogP of 1.71, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174036977 is sourced from PubChem (CID 174036977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).