CID 174100385

C24H22B4N4O4 — CID 174100385

IUPAC—
SMILES[B]C1([B])Oc2ccc(OC3CCN(c4nn5c(=O)cc(C6CC6)nc5cc4C)CC3)cc2OC1([B])[B]
InChIInChI=1S/C24H22B4N4O4/c1-13-10-20-29-17(14-2-3-14)12-21(33)32(20)30-22(13)31-8-6-15(7-9-31)34-16-4-5-18-19(11-16)36-24(27,28)23(25,26)35-18/h4-5,10-12,14-15H,2-3,6-9H2,1H3
InChIKeyVUZJGZBXOTWPJI-UHFFFAOYSA-N
MW473.71 g/mol
LogP1.08
Rot. Bonds4

About CID 174100385

CID 174100385 (PubChem CID 174100385) has the molecular formula C24H22B4N4O4 and a molecular weight of 473.71 g/mol.

Molecular Properties

Compound NameCID 174100385
PubChem CID174100385
Molecular FormulaC24H22B4N4O4
Molecular Weight473.71 g/mol
Exact Mass474.20
IUPAC Name—
SMILES[B]C1([B])Oc2ccc(OC3CCN(c4nn5c(=O)cc(C6CC6)nc5cc4C)CC3)cc2OC1([B])[B]
InChIInChI=1S/C24H22B4N4O4/c1-13-10-20-29-17(14-2-3-14)12-21(33)32(20)30-22(13)31-8-6-15(7-9-31)34-16-4-5-18-19(11-16)36-24(27,28)23(25,26)35-18/h4-5,10-12,14-15H,2-3,6-9H2,1H3
InChIKeyVUZJGZBXOTWPJI-UHFFFAOYSA-N
XLogP1.08
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.71
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 174100383
CID 174100383
7-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yloxy)piperidin-1-yl]-8-methyl-2-(trifluoromethyl)pyrimido[1,2-b]pyridazin-4-one
CID 170108656
CID 174100395
CID 174100395
CID 174100413
CID 174100413
CID 174100438
CID 174100438
9-cyclopropyl-8-methyl-7-[4-[(2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidin-1-yl]pyrimido[1,2-b]pyridazin-4-one
CID 169021594
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)piperidin-1-yl]-3,7-dimethylpyrimido[1,2-a]pyrimidin-6-one
CID 178171859
7-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-3-fluoropiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one
CID 170108648
6-[4-(2,3-dihydro-1-benzofuran-5-yloxy)piperidin-1-yl]-7-methyl-[1,2,4]triazolo[1,5-b]pyridazine
CID 177019887
2-[4-(3-chloro-4-methylphenoxy)piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 129277559
2-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 129278072
7-[(2R,4S)-4-[(3-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]-2-methylpiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one
CID 169021584

Frequently Asked Questions

What is the IUPAC name of CID 174100385?
The IUPAC name of CID 174100385 (CID 174100385) is not available.
What is the SMILES notation for CID 174100385?
The canonical SMILES for CID 174100385 is [B]C1([B])Oc2ccc(OC3CCN(c4nn5c(=O)cc(C6CC6)nc5cc4C)CC3)cc2OC1([B])[B].
What is the InChIKey of CID 174100385?
The InChIKey is VUZJGZBXOTWPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22B4N4O4/c1-13-10-20-29-17(14-2-3-14)12-21(33)32(20)30-22(13)31-8-6-15(7-9-31)34-16-4-5-18-19(11-16)36-24(27,28)23(25,26)35-18/h4-5,10-12,14-15H,2-3,6-9H2,1H3.
What are the key properties of CID 174100385?
CID 174100385 has a molecular weight of 473.71 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174100385 is sourced from PubChem (CID 174100385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).