CID 174036918

C27H32B3N9O4 — CID 174036918

IUPAC—
SMILES[B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2cc(C(=O)NCCCN(C)C)n(C)n2)c1OC
InChIInChI=1S/C27H32B3N9O4/c1-38(2)12-6-11-31-25(41)20-13-18(37-39(20)3)16-7-5-8-17(23(16)43-4)32-19-14-21(33-24(40)15-9-10-15)35-36-22(19)26(42)34-27(28,29)30/h5,7-8,13-15H,6,9-12H2,1-4H3,(H,31,41)(H,34,42)(H2,32,33,35,40)
InChIKeyMPIVWMPLQZXEDX-UHFFFAOYSA-N
MW579.05 g/mol
LogP0.51
Rot. Bonds13

About CID 174036918

CID 174036918 (PubChem CID 174036918) has the molecular formula C27H32B3N9O4 and a molecular weight of 579.05 g/mol.

Molecular Properties

Compound NameCID 174036918
PubChem CID174036918
Molecular FormulaC27H32B3N9O4
Molecular Weight579.05 g/mol
Exact Mass579.29
IUPAC Name—
SMILES[B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2cc(C(=O)NCCCN(C)C)n(C)n2)c1OC
InChIInChI=1S/C27H32B3N9O4/c1-38(2)12-6-11-31-25(41)20-13-18(37-39(20)3)16-7-5-8-17(23(16)43-4)32-19-14-21(33-24(40)15-9-10-15)35-36-22(19)26(42)34-27(28,29)30/h5,7-8,13-15H,6,9-12H2,1-4H3,(H,31,41)(H,34,42)(H2,32,33,35,40)
InChIKeyMPIVWMPLQZXEDX-UHFFFAOYSA-N
XLogP0.51
TPSA155.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.05
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze CID 174036918 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 174037040
CID 174037040
CID 174037209
CID 174037209
CID 174037303
CID 174037303
CID 174037207
CID 174037207
CID 174037330
CID 174037330
CID 174037190
CID 174037190
CID 174037088
CID 174037088
CID 174037192
CID 174037192
CID 174036974
CID 174036974
CID 174037185
CID 174037185
CID 174037066
CID 174037066
6-(cyclopropanecarbonylamino)-4-[3-(5-diethylphosphoryl-1-methylpyrazol-3-yl)-2-methoxyanilino]pyridazine-3-carboxamide
CID 170719727

Frequently Asked Questions

What is the IUPAC name of CID 174036918?
The IUPAC name of CID 174036918 (CID 174036918) is not available.
What is the SMILES notation for CID 174036918?
The canonical SMILES for CID 174036918 is [B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2cc(C(=O)NCCCN(C)C)n(C)n2)c1OC.
What is the InChIKey of CID 174036918?
The InChIKey is MPIVWMPLQZXEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32B3N9O4/c1-38(2)12-6-11-31-25(41)20-13-18(37-39(20)3)16-7-5-8-17(23(16)43-4)32-19-14-21(33-24(40)15-9-10-15)35-36-22(19)26(42)34-27(28,29)30/h5,7-8,13-15H,6,9-12H2,1-4H3,(H,31,41)(H,34,42)(H2,32,33,35,40).
What are the key properties of CID 174036918?
CID 174036918 has a molecular weight of 579.05 g/mol, XLogP of 0.51, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174036918 is sourced from PubChem (CID 174036918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).