5-[3-[4-[[3-(cyanomethyl)-5-methylphenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid

C30H31N5O3 — CID 164915248

IUPAC5-[3-[4-[[3-(cyanomethyl)-5-methylphenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESCc1cc(CC#N)cc(CNCCCCOC2CN(c3nc4cc(C(=O)O)ccc4c4cnccc34)C2)c1
InChIInChI=1S/C30H31N5O3/c1-20-12-21(6-8-31)14-22(13-20)16-32-9-2-3-11-38-24-18-35(19-24)29-26-7-10-33-17-27(26)25-5-4-23(30(36)37)15-28(25)34-29/h4-5,7,10,12-15,17,24,32H,2-3,6,9,11,16,18-19H2,1H3,(H,36,37)
InChIKeyKVCPSOPLIQVJAJ-UHFFFAOYSA-N
MW509.61 g/mol
LogP4.63
Rot. Bonds11

About 5-[3-[4-[[3-(cyanomethyl)-5-methylphenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid

5-[3-[4-[[3-(cyanomethyl)-5-methylphenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 164915248) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is 5-[3-[4-[[3-(cyanomethyl)-5-methylphenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name5-[3-[4-[[3-(cyanomethyl)-5-methylphenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid
PubChem CID164915248
Molecular FormulaC30H31N5O3
Molecular Weight509.61 g/mol
Exact Mass509.24
IUPAC Name5-[3-[4-[[3-(cyanomethyl)-5-methylphenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESCc1cc(CC#N)cc(CNCCCCOC2CN(c3nc4cc(C(=O)O)ccc4c4cnccc34)C2)c1
InChIInChI=1S/C30H31N5O3/c1-20-12-21(6-8-31)14-22(13-20)16-32-9-2-3-11-38-24-18-35(19-24)29-26-7-10-33-17-27(26)25-5-4-23(30(36)37)15-28(25)34-29/h4-5,7,10,12-15,17,24,32H,2-3,6,9,11,16,18-19H2,1H3,(H,36,37)
InChIKeyKVCPSOPLIQVJAJ-UHFFFAOYSA-N
XLogP4.63
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[[3-(cyanomethyl)-5-methylphenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The IUPAC name of 5-[3-[4-[[3-(cyanomethyl)-5-methylphenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 164915248) is 5-[3-[4-[[3-(cyanomethyl)-5-methylphenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid.
What is the SMILES notation for 5-[3-[4-[[3-(cyanomethyl)-5-methylphenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The canonical SMILES for 5-[3-[4-[[3-(cyanomethyl)-5-methylphenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid is Cc1cc(CC#N)cc(CNCCCCOC2CN(c3nc4cc(C(=O)O)ccc4c4cnccc34)C2)c1.
What is the InChIKey of 5-[3-[4-[[3-(cyanomethyl)-5-methylphenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The InChIKey is KVCPSOPLIQVJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3/c1-20-12-21(6-8-31)14-22(13-20)16-32-9-2-3-11-38-24-18-35(19-24)29-26-7-10-33-17-27(26)25-5-4-23(30(36)37)15-28(25)34-29/h4-5,7,10,12-15,17,24,32H,2-3,6,9,11,16,18-19H2,1H3,(H,36,37).
What are the key properties of 5-[3-[4-[[3-(cyanomethyl)-5-methylphenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid?
5-[3-[4-[[3-(cyanomethyl)-5-methylphenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 509.61 g/mol, XLogP of 4.63, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[[3-(cyanomethyl)-5-methylphenyl]methylamino]butoxy]azetidin-1-yl]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 164915248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).