6-(8-chloronaphthalen-1-yl)-3-[[(2S)-3-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-1-piperazin-1-yl-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile

C30H33ClN6O — CID 168918522

About 6-(8-chloronaphthalen-1-yl)-3-[[(2S)-3-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-1-piperazin-1-yl-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile

6-(8-chloronaphthalen-1-yl)-3-[[(2S)-3-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-1-piperazin-1-yl-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile (PubChem CID 168918522) has the molecular formula C30H33ClN6O and a molecular weight of 529.09 g/mol. Its IUPAC name is 6-(8-chloronaphthalen-1-yl)-3-[[(2S)-3-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-1-piperazin-1-yl-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 6-(8-chloronaphthalen-1-yl)-3-[[(2S)-3-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-1-piperazin-1-yl-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
• PubChem CID: 168918522
• Molecular Formula: C30H33ClN6O
• Molecular Weight: 529.09 g/mol
• Exact Mass: 528.24
• IUPAC Name: 6-(8-chloronaphthalen-1-yl)-3-[[(2S)-3-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-1-piperazin-1-yl-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
• SMILES: CN1CC2CC2[C@H]1COc1nc(N2CCNCC2)c2c(c1C#N)CN(c1cccc3cccc(Cl)c13)CC2
• InChI: InChI=1S/C30H33ClN6O/c1-35-16-20-14-22(20)27(35)18-38-30-23(15-32)24-17-37(26-7-3-5-19-4-2-6-25(31)28(19)26)11-8-21(24)29(34-30)36-12-9-33-10-13-36/h2-7,20,22,27,33H,8-14,16-18H2,1H3/t20?,22?,27-/m1/s1
• InChIKey: XLXYVSCKAOZSBY-YJDKGBRESA-N
• XLogP: 4.06
• TPSA: 67.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.09
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(8-chloronaphthalen-1-yl)-3-[[(2S)-3-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-1-piperazin-1-yl-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?

The IUPAC name of 6-(8-chloronaphthalen-1-yl)-3-[[(2S)-3-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-1-piperazin-1-yl-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile (CID 168918522) is 6-(8-chloronaphthalen-1-yl)-3-[[(2S)-3-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-1-piperazin-1-yl-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile.

What is the SMILES notation for 6-(8-chloronaphthalen-1-yl)-3-[[(2S)-3-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-1-piperazin-1-yl-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?

The canonical SMILES for 6-(8-chloronaphthalen-1-yl)-3-[[(2S)-3-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-1-piperazin-1-yl-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile is CN1CC2CC2[C@H]1COc1nc(N2CCNCC2)c2c(c1C#N)CN(c1cccc3cccc(Cl)c13)CC2.

What is the InChIKey of 6-(8-chloronaphthalen-1-yl)-3-[[(2S)-3-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-1-piperazin-1-yl-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?

The InChIKey is XLXYVSCKAOZSBY-YJDKGBRESA-N. The full InChI is InChI=1S/C30H33ClN6O/c1-35-16-20-14-22(20)27(35)18-38-30-23(15-32)24-17-37(26-7-3-5-19-4-2-6-25(31)28(19)26)11-8-21(24)29(34-30)36-12-9-33-10-13-36/h2-7,20,22,27,33H,8-14,16-18H2,1H3/t20?,22?,27-/m1/s1.

What are the key properties of 6-(8-chloronaphthalen-1-yl)-3-[[(2S)-3-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-1-piperazin-1-yl-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?

6-(8-chloronaphthalen-1-yl)-3-[[(2S)-3-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-1-piperazin-1-yl-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile has a molecular weight of 529.09 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(8-chloronaphthalen-1-yl)-3-[[(2S)-3-methyl-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-1-piperazin-1-yl-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile is sourced from PubChem (CID 168918522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).