methyl-N-[1-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)pyrrolidin-3-yl]boronamidic acid

C15H18BN5O — CID 136610775

IUPACmethyl-N-[1-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)pyrrolidin-3-yl]boronamidic acid
SMILESCB(O)NC1CCN(c2cc[nH]c3cnc4nccc4c23)C1
InChIInChI=1S/C15H18BN5O/c1-16(22)20-10-4-7-21(9-10)13-3-6-17-12-8-19-15-11(14(12)13)2-5-18-15/h2-3,5-6,8,10,17,20,22H,4,7,9H2,1H3
InChIKeyYCHUREYKSABAHX-UHFFFAOYSA-N
MW295.16 g/mol
LogP1.39
Rot. Bonds3

About methyl-N-[1-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)pyrrolidin-3-yl]boronamidic acid

methyl-N-[1-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)pyrrolidin-3-yl]boronamidic acid (PubChem CID 136610775) has the molecular formula C15H18BN5O and a molecular weight of 295.16 g/mol. Its IUPAC name is methyl-N-[1-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)pyrrolidin-3-yl]boronamidic acid.

Molecular Properties

Compound Namemethyl-N-[1-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)pyrrolidin-3-yl]boronamidic acid
PubChem CID136610775
Molecular FormulaC15H18BN5O
Molecular Weight295.16 g/mol
Exact Mass295.16
IUPAC Namemethyl-N-[1-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)pyrrolidin-3-yl]boronamidic acid
SMILESCB(O)NC1CCN(c2cc[nH]c3cnc4nccc4c23)C1
InChIInChI=1S/C15H18BN5O/c1-16(22)20-10-4-7-21(9-10)13-3-6-17-12-8-19-15-11(14(12)13)2-5-18-15/h2-3,5-6,8,10,17,20,22H,4,7,9H2,1H3
InChIKeyYCHUREYKSABAHX-UHFFFAOYSA-N
XLogP1.39
TPSA77.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.16
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl-N-[1-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)pyrrolidin-3-yl]boronamidic acid?
The IUPAC name of methyl-N-[1-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)pyrrolidin-3-yl]boronamidic acid (CID 136610775) is methyl-N-[1-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)pyrrolidin-3-yl]boronamidic acid.
What is the SMILES notation for methyl-N-[1-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)pyrrolidin-3-yl]boronamidic acid?
The canonical SMILES for methyl-N-[1-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)pyrrolidin-3-yl]boronamidic acid is CB(O)NC1CCN(c2cc[nH]c3cnc4nccc4c23)C1.
What is the InChIKey of methyl-N-[1-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)pyrrolidin-3-yl]boronamidic acid?
The InChIKey is YCHUREYKSABAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BN5O/c1-16(22)20-10-4-7-21(9-10)13-3-6-17-12-8-19-15-11(14(12)13)2-5-18-15/h2-3,5-6,8,10,17,20,22H,4,7,9H2,1H3.
What are the key properties of methyl-N-[1-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)pyrrolidin-3-yl]boronamidic acid?
methyl-N-[1-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)pyrrolidin-3-yl]boronamidic acid has a molecular weight of 295.16 g/mol, XLogP of 1.39, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-N-[1-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)pyrrolidin-3-yl]boronamidic acid is sourced from PubChem (CID 136610775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).