CID 174036876

C27H31B3N10O5 — CID 174036876

IUPAC—
SMILES[B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2nc(CNC(=O)CN3CCN(C)CC3)no2)c1OC
InChIInChI=1S/C27H31B3N10O5/c1-39-8-10-40(11-9-39)14-21(41)31-13-20-34-26(45-38-20)16-4-3-5-17(23(16)44-2)32-18-12-19(33-24(42)15-6-7-15)36-37-22(18)25(43)35-27(28,29)30/h3-5,12,15H,6-11,13-14H2,1-2H3,(H,31,41)(H,35,43)(H2,32,33,36,42)
InChIKeyXVJCBWAOZJZFDM-UHFFFAOYSA-N
MW608.05 g/mol
LogP-0.66
Rot. Bonds12

About CID 174036876

CID 174036876 (PubChem CID 174036876) has the molecular formula C27H31B3N10O5 and a molecular weight of 608.05 g/mol.

Molecular Properties

Compound NameCID 174036876
PubChem CID174036876
Molecular FormulaC27H31B3N10O5
Molecular Weight608.05 g/mol
Exact Mass608.28
IUPAC Name—
SMILES[B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2nc(CNC(=O)CN3CCN(C)CC3)no2)c1OC
InChIInChI=1S/C27H31B3N10O5/c1-39-8-10-40(11-9-39)14-21(41)31-13-20-34-26(45-38-20)16-4-3-5-17(23(16)44-2)32-18-12-19(33-24(42)15-6-7-15)36-37-22(18)25(43)35-27(28,29)30/h3-5,12,15H,6-11,13-14H2,1-2H3,(H,31,41)(H,35,43)(H2,32,33,36,42)
InChIKeyXVJCBWAOZJZFDM-UHFFFAOYSA-N
XLogP-0.66
TPSA179.74 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.05
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

CID 174037185
CID 174037185
CID 174036964
CID 174036964
CID 174037066
CID 174037066
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]anilino]pyridazine-3-carboxamide
CID 166585048
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 174037062
CID 174037062
CID 174037207
CID 174037207
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 174037330
CID 174037330
CID 174037209
CID 174037209

Frequently Asked Questions

What is the IUPAC name of CID 174036876?
The IUPAC name of CID 174036876 (CID 174036876) is not available.
What is the SMILES notation for CID 174036876?
The canonical SMILES for CID 174036876 is [B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2nc(CNC(=O)CN3CCN(C)CC3)no2)c1OC.
What is the InChIKey of CID 174036876?
The InChIKey is XVJCBWAOZJZFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31B3N10O5/c1-39-8-10-40(11-9-39)14-21(41)31-13-20-34-26(45-38-20)16-4-3-5-17(23(16)44-2)32-18-12-19(33-24(42)15-6-7-15)36-37-22(18)25(43)35-27(28,29)30/h3-5,12,15H,6-11,13-14H2,1-2H3,(H,31,41)(H,35,43)(H2,32,33,36,42).
What are the key properties of CID 174036876?
CID 174036876 has a molecular weight of 608.05 g/mol, XLogP of -0.66, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174036876 is sourced from PubChem (CID 174036876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).