CID 89150543

C17H22BN3O — CID 89150543

IUPAC—
SMILES[B]c1cncc2c1c(C(=O)NCC1CCCCCC1)cn2C
InChIInChI=1S/C17H22BN3O/c1-21-11-13(16-14(18)9-19-10-15(16)21)17(22)20-8-12-6-4-2-3-5-7-12/h9-12H,2-8H2,1H3,(H,20,22)
InChIKeyKFDIGDZQTPGGFL-UHFFFAOYSA-N
MW295.19 g/mol
LogP2.07
Rot. Bonds3

About CID 89150543

CID 89150543 (PubChem CID 89150543) has the molecular formula C17H22BN3O and a molecular weight of 295.19 g/mol.

Molecular Properties

Compound NameCID 89150543
PubChem CID89150543
Molecular FormulaC17H22BN3O
Molecular Weight295.19 g/mol
Exact Mass295.19
IUPAC Name—
SMILES[B]c1cncc2c1c(C(=O)NCC1CCCCCC1)cn2C
InChIInChI=1S/C17H22BN3O/c1-21-11-13(16-14(18)9-19-10-15(16)21)17(22)20-8-12-6-4-2-3-5-7-12/h9-12H,2-8H2,1H3,(H,20,22)
InChIKeyKFDIGDZQTPGGFL-UHFFFAOYSA-N
XLogP2.07
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.19
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(cycloheptylmethyl)-1-methylpyrrolo[2,3-c]pyridine-3-carboxamide
CID 58011439
CID 89144935
CID 89144935
7-chloro-N-(cycloheptylmethyl)-1-methylindole-3-carboxamide
CID 58011401
N-(cycloheptylmethyl)-4-methyl-1-propylindole-3-carboxamide
CID 58011311
4-chloro-N-(cyclohexylmethyl)pyridine-3-carboxamide
CID 81225483
4,6-dichloro-N-(cycloheptylmethyl)-1-ethylindole-3-carboxamide
CID 58011331
4-bromo-N-(cycloheptylmethyl)-1-ethylindole-3-carboxamide
CID 58011456
6-bromo-N-(cyclopropylmethyl)-1-methylindole-3-carboxamide
CID 172654835
N-(cyclopentylmethyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 62400684
N-[(4-hydroxycyclohexyl)methyl]-1-methylindole-3-carboxamide
CID 106122361
N-(cyclohexylmethyl)-5-(4-methylphenyl)-1,2-oxazole-4-carboxamide
CID 59170050
1-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]indole-3-carboxamide
CID 136520105

Frequently Asked Questions

What is the IUPAC name of CID 89150543?
The IUPAC name of CID 89150543 (CID 89150543) is not available.
What is the SMILES notation for CID 89150543?
The canonical SMILES for CID 89150543 is [B]c1cncc2c1c(C(=O)NCC1CCCCCC1)cn2C.
What is the InChIKey of CID 89150543?
The InChIKey is KFDIGDZQTPGGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BN3O/c1-21-11-13(16-14(18)9-19-10-15(16)21)17(22)20-8-12-6-4-2-3-5-7-12/h9-12H,2-8H2,1H3,(H,20,22).
What are the key properties of CID 89150543?
CID 89150543 has a molecular weight of 295.19 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89150543 is sourced from PubChem (CID 89150543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).