CID 169191001

C28H36BN3O7 — CID 169191001

IUPAC—
SMILESCc1ccc2c(c1)CN(C(C)CCC(=O)NC=O)C2=O.[B]c1c(O)c(O)c(O)c(CNC2CCCCC2)c1O
InChIInChI=1S/C15H18N2O3.C13H18BNO4/c1-10-3-5-13-12(7-10)8-17(15(13)20)11(2)4-6-14(19)16-9-18;14-9-10(16)8(11(17)13(19)12(9)18)6-15-7-4-2-1-3-5-7/h3,5,7,9,11H,4,6,8H2,1-2H3,(H,16,18,19);7,15-19H,1-6H2
InChIKeyOFAOAEFQFWVBBF-UHFFFAOYSA-N
MW537.42 g/mol
LogP2.12
Rot. Bonds8

About CID 169191001

CID 169191001 (PubChem CID 169191001) has the molecular formula C28H36BN3O7 and a molecular weight of 537.42 g/mol.

Molecular Properties

Compound NameCID 169191001
PubChem CID169191001
Molecular FormulaC28H36BN3O7
Molecular Weight537.42 g/mol
Exact Mass537.26
IUPAC Name—
SMILESCc1ccc2c(c1)CN(C(C)CCC(=O)NC=O)C2=O.[B]c1c(O)c(O)c(O)c(CNC2CCCCC2)c1O
InChIInChI=1S/C15H18N2O3.C13H18BNO4/c1-10-3-5-13-12(7-10)8-17(15(13)20)11(2)4-6-14(19)16-9-18;14-9-10(16)8(11(17)13(19)12(9)18)6-15-7-4-2-1-3-5-7/h3,5,7,9,11H,4,6,8H2,1-2H3,(H,16,18,19);7,15-19H,1-6H2
InChIKeyOFAOAEFQFWVBBF-UHFFFAOYSA-N
XLogP2.12
TPSA159.43 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.42
LogP ≤ 52.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 169191001?
The IUPAC name of CID 169191001 (CID 169191001) is not available.
What is the SMILES notation for CID 169191001?
The canonical SMILES for CID 169191001 is Cc1ccc2c(c1)CN(C(C)CCC(=O)NC=O)C2=O.[B]c1c(O)c(O)c(O)c(CNC2CCCCC2)c1O.
What is the InChIKey of CID 169191001?
The InChIKey is OFAOAEFQFWVBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3.C13H18BNO4/c1-10-3-5-13-12(7-10)8-17(15(13)20)11(2)4-6-14(19)16-9-18;14-9-10(16)8(11(17)13(19)12(9)18)6-15-7-4-2-1-3-5-7/h3,5,7,9,11H,4,6,8H2,1-2H3,(H,16,18,19);7,15-19H,1-6H2.
What are the key properties of CID 169191001?
CID 169191001 has a molecular weight of 537.42 g/mol, XLogP of 2.12, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169191001 is sourced from PubChem (CID 169191001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).