acetonitrile;ethyl 7-naphthalen-1-yl-4-piperazin-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate

C27H31N5O2 — CID 156709333

IUPACacetonitrile;ethyl 7-naphthalen-1-yl-4-piperazin-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate
SMILESCC#N.CCOC(=O)c1cc(N2CCNCC2)c2c(n1)CN(c1cccc3ccccc13)CC2
InChIInChI=1S/C25H28N4O2.C2H3N/c1-2-31-25(30)21-16-24(28-14-11-26-12-15-28)20-10-13-29(17-22(20)27-21)23-9-5-7-18-6-3-4-8-19(18)23;1-2-3/h3-9,16,26H,2,10-15,17H2,1H3;1H3
InChIKeyAFSSQUQYBXVCFI-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.91
Rot. Bonds4

About acetonitrile;ethyl 7-naphthalen-1-yl-4-piperazin-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate

acetonitrile;ethyl 7-naphthalen-1-yl-4-piperazin-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate (PubChem CID 156709333) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is acetonitrile;ethyl 7-naphthalen-1-yl-4-piperazin-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate.

Molecular Properties

Compound Nameacetonitrile;ethyl 7-naphthalen-1-yl-4-piperazin-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate
PubChem CID156709333
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Nameacetonitrile;ethyl 7-naphthalen-1-yl-4-piperazin-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate
SMILESCC#N.CCOC(=O)c1cc(N2CCNCC2)c2c(n1)CN(c1cccc3ccccc13)CC2
InChIInChI=1S/C25H28N4O2.C2H3N/c1-2-31-25(30)21-16-24(28-14-11-26-12-15-28)20-10-13-29(17-22(20)27-21)23-9-5-7-18-6-3-4-8-19(18)23;1-2-3/h3-9,16,26H,2,10-15,17H2,1H3;1H3
InChIKeyAFSSQUQYBXVCFI-UHFFFAOYSA-N
XLogP3.91
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze acetonitrile;ethyl 7-naphthalen-1-yl-4-piperazin-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetonitrile;ethyl 7-naphthalen-1-yl-4-piperazin-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate?
The IUPAC name of acetonitrile;ethyl 7-naphthalen-1-yl-4-piperazin-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate (CID 156709333) is acetonitrile;ethyl 7-naphthalen-1-yl-4-piperazin-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate.
What is the SMILES notation for acetonitrile;ethyl 7-naphthalen-1-yl-4-piperazin-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate?
The canonical SMILES for acetonitrile;ethyl 7-naphthalen-1-yl-4-piperazin-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate is CC#N.CCOC(=O)c1cc(N2CCNCC2)c2c(n1)CN(c1cccc3ccccc13)CC2.
What is the InChIKey of acetonitrile;ethyl 7-naphthalen-1-yl-4-piperazin-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate?
The InChIKey is AFSSQUQYBXVCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2.C2H3N/c1-2-31-25(30)21-16-24(28-14-11-26-12-15-28)20-10-13-29(17-22(20)27-21)23-9-5-7-18-6-3-4-8-19(18)23;1-2-3/h3-9,16,26H,2,10-15,17H2,1H3;1H3.
What are the key properties of acetonitrile;ethyl 7-naphthalen-1-yl-4-piperazin-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate?
acetonitrile;ethyl 7-naphthalen-1-yl-4-piperazin-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate has a molecular weight of 457.58 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;ethyl 7-naphthalen-1-yl-4-piperazin-1-yl-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate is sourced from PubChem (CID 156709333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).