CID 22986232

C29H32BN3O6S — CID 22986232

IUPAC—
SMILES[B]SOc1ccc(NCc2ccc(C(=O)OC)c(OC)c2)c(NC(=O)c2ccc(OCCN3CCCC3)cc2)c1
InChIInChI=1S/C29H32BN3O6S/c1-36-27-17-20(5-11-24(27)29(35)37-2)19-31-25-12-10-23(39-40-30)18-26(25)32-28(34)21-6-8-22(9-7-21)38-16-15-33-13-3-4-14-33/h5-12,17-18,31H,3-4,13-16,19H2,1-2H3,(H,32,34)
InChIKeyFYQOULFQPOXADT-UHFFFAOYSA-N
MW561.47 g/mol
LogP4.93
Rot. Bonds13

About CID 22986232

CID 22986232 (PubChem CID 22986232) has the molecular formula C29H32BN3O6S and a molecular weight of 561.47 g/mol.

Molecular Properties

Compound NameCID 22986232
PubChem CID22986232
Molecular FormulaC29H32BN3O6S
Molecular Weight561.47 g/mol
Exact Mass561.21
IUPAC Name—
SMILES[B]SOc1ccc(NCc2ccc(C(=O)OC)c(OC)c2)c(NC(=O)c2ccc(OCCN3CCCC3)cc2)c1
InChIInChI=1S/C29H32BN3O6S/c1-36-27-17-20(5-11-24(27)29(35)37-2)19-31-25-12-10-23(39-40-30)18-26(25)32-28(34)21-6-8-22(9-7-21)38-16-15-33-13-3-4-14-33/h5-12,17-18,31H,3-4,13-16,19H2,1-2H3,(H,32,34)
InChIKeyFYQOULFQPOXADT-UHFFFAOYSA-N
XLogP4.93
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.47
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]phenyl]-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzamide
CID 12052640
3,4-dimethoxy-N-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzamide
CID 3078820
N-[2-(2,4-dioxo-1H-pyrimidin-6-yl)phenyl]-4-(2-piperidin-1-ylethoxy)benzamide
CID 139434898
N-[5-methoxy-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)phenyl]-4-(2-piperidin-1-ylethoxy)benzamide
CID 66626400
N-(5-fluoro-2-iodophenyl)-4-(2-piperidin-1-ylethoxy)benzamide
CID 166090288
4-(2-pyrrolidin-1-ylethoxy)benzohydrazide
CID 63570602
4-methyl-N-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzamide
CID 15137005
methyl 2-(4-methoxybutoxy)-4-(pyrrolidin-1-ylmethyl)benzoate
CID 54433321
N-[2-amino-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 70206920
dimethyl 3-[2-methoxy-4-(2-piperidin-1-ylethoxy)anilino]benzene-1,2-dicarboxylate
CID 58307180
2-piperidin-1-ylethyl 2,4-dimethoxybenzoate
CID 838965
N-[2-(1-aminoethyl)phenyl]-4-(2-piperidin-1-ylethoxy)benzamide
CID 166090227

Frequently Asked Questions

What is the IUPAC name of CID 22986232?
The IUPAC name of CID 22986232 (CID 22986232) is not available.
What is the SMILES notation for CID 22986232?
The canonical SMILES for CID 22986232 is [B]SOc1ccc(NCc2ccc(C(=O)OC)c(OC)c2)c(NC(=O)c2ccc(OCCN3CCCC3)cc2)c1.
What is the InChIKey of CID 22986232?
The InChIKey is FYQOULFQPOXADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BN3O6S/c1-36-27-17-20(5-11-24(27)29(35)37-2)19-31-25-12-10-23(39-40-30)18-26(25)32-28(34)21-6-8-22(9-7-21)38-16-15-33-13-3-4-14-33/h5-12,17-18,31H,3-4,13-16,19H2,1-2H3,(H,32,34).
What are the key properties of CID 22986232?
CID 22986232 has a molecular weight of 561.47 g/mol, XLogP of 4.93, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22986232 is sourced from PubChem (CID 22986232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).