6-(3-cyanonaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-piperazin-1-yl-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile

C30H33N7O — CID 176630825

About 6-(3-cyanonaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-piperazin-1-yl-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile

6-(3-cyanonaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-piperazin-1-yl-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile (PubChem CID 176630825) has the molecular formula C30H33N7O and a molecular weight of 507.64 g/mol. Its IUPAC name is 6-(3-cyanonaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-piperazin-1-yl-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 6-(3-cyanonaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-piperazin-1-yl-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
• PubChem CID: 176630825
• Molecular Formula: C30H33N7O
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.27
• IUPAC Name: 6-(3-cyanonaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-piperazin-1-yl-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
• SMILES: CN1CCC[C@H]1COc1nc(N2CCNCC2)c2c(c1C#N)CN(c1cc(C#N)cc3ccccc13)CC2
• InChI: InChI=1S/C30H33N7O/c1-35-11-4-6-23(35)20-38-30-26(18-32)27-19-37(12-8-25(27)29(34-30)36-13-9-33-10-14-36)28-16-21(17-31)15-22-5-2-3-7-24(22)28/h2-3,5,7,15-16,23,33H,4,6,8-14,19-20H2,1H3/t23-/m0/s1
• InChIKey: PRQMWIWFLXBYFD-QHCPKHFHSA-N
• XLogP: 3.42
• TPSA: 91.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanonaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-piperazin-1-yl-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?

The IUPAC name of 6-(3-cyanonaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-piperazin-1-yl-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile (CID 176630825) is 6-(3-cyanonaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-piperazin-1-yl-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile.

What is the SMILES notation for 6-(3-cyanonaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-piperazin-1-yl-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?

The canonical SMILES for 6-(3-cyanonaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-piperazin-1-yl-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile is CN1CCC[C@H]1COc1nc(N2CCNCC2)c2c(c1C#N)CN(c1cc(C#N)cc3ccccc13)CC2.

What is the InChIKey of 6-(3-cyanonaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-piperazin-1-yl-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?

The InChIKey is PRQMWIWFLXBYFD-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H33N7O/c1-35-11-4-6-23(35)20-38-30-26(18-32)27-19-37(12-8-25(27)29(34-30)36-13-9-33-10-14-36)28-16-21(17-31)15-22-5-2-3-7-24(22)28/h2-3,5,7,15-16,23,33H,4,6,8-14,19-20H2,1H3/t23-/m0/s1.

What are the key properties of 6-(3-cyanonaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-piperazin-1-yl-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?

6-(3-cyanonaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-piperazin-1-yl-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile has a molecular weight of 507.64 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-cyanonaphthalen-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-1-piperazin-1-yl-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile is sourced from PubChem (CID 176630825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).