CID 163809762

C26H33BN6O2 — CID 163809762

IUPAC—
SMILES[B]c1cnn2c(NCC3CCCN(CCC(C4CC4)[N+]4([O-])CC4)C3)cc(-c3ccccc3O)nc12
InChIInChI=1S/C26H33BN6O2/c27-21-16-29-32-25(14-22(30-26(21)32)20-5-1-2-6-24(20)34)28-15-18-4-3-10-31(17-18)11-9-23(19-7-8-19)33(35)12-13-33/h1-2,5-6,14,16,18-19,23,28,34H,3-4,7-13,15,17H2
InChIKeyIGCVBOGYWKXDAK-UHFFFAOYSA-N
MW472.40 g/mol
LogP2.52
Rot. Bonds9

About CID 163809762

CID 163809762 (PubChem CID 163809762) has the molecular formula C26H33BN6O2 and a molecular weight of 472.40 g/mol.

Molecular Properties

Compound NameCID 163809762
PubChem CID163809762
Molecular FormulaC26H33BN6O2
Molecular Weight472.40 g/mol
Exact Mass472.28
IUPAC Name—
SMILES[B]c1cnn2c(NCC3CCCN(CCC(C4CC4)[N+]4([O-])CC4)C3)cc(-c3ccccc3O)nc12
InChIInChI=1S/C26H33BN6O2/c27-21-16-29-32-25(14-22(30-26(21)32)20-5-1-2-6-24(20)34)28-15-18-4-3-10-31(17-18)11-9-23(19-7-8-19)33(35)12-13-33/h1-2,5-6,14,16,18-19,23,28,34H,3-4,7-13,15,17H2
InChIKeyIGCVBOGYWKXDAK-UHFFFAOYSA-N
XLogP2.52
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.40
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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2-[3-bromo-7-[[1-[(3-phenylphenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
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2-[3-bromo-7-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 143441416
CID 89055129
CID 89055129
CID 89056111
CID 89056111
CID 89055606
CID 89055606
2-[3-bromo-7-[[1-(oxan-4-yl)piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
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CID 89055902

Frequently Asked Questions

What is the IUPAC name of CID 163809762?
The IUPAC name of CID 163809762 (CID 163809762) is not available.
What is the SMILES notation for CID 163809762?
The canonical SMILES for CID 163809762 is [B]c1cnn2c(NCC3CCCN(CCC(C4CC4)[N+]4([O-])CC4)C3)cc(-c3ccccc3O)nc12.
What is the InChIKey of CID 163809762?
The InChIKey is IGCVBOGYWKXDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BN6O2/c27-21-16-29-32-25(14-22(30-26(21)32)20-5-1-2-6-24(20)34)28-15-18-4-3-10-31(17-18)11-9-23(19-7-8-19)33(35)12-13-33/h1-2,5-6,14,16,18-19,23,28,34H,3-4,7-13,15,17H2.
What are the key properties of CID 163809762?
CID 163809762 has a molecular weight of 472.40 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163809762 is sourced from PubChem (CID 163809762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).