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

C31H36ClN5O2 — CID 168918479

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

6-(8-chloronaphthalen-1-yl)-1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile (PubChem CID 168918479) has the molecular formula C31H36ClN5O2 and a molecular weight of 546.12 g/mol. Its IUPAC name is 6-(8-chloronaphthalen-1-yl)-1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 6-(8-chloronaphthalen-1-yl)-1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
• PubChem CID: 168918479
• Molecular Formula: C31H36ClN5O2
• Molecular Weight: 546.12 g/mol
• Exact Mass: 545.26
• IUPAC Name: 6-(8-chloronaphthalen-1-yl)-1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
• SMILES: CN1CCC[C@H]1COc1nc(N2CCC(C)(O)CC2)c2c(c1C#N)CN(c1cccc3cccc(Cl)c13)CC2
• InChI: InChI=1S/C31H36ClN5O2/c1-31(38)12-16-36(17-13-31)29-23-11-15-37(27-10-4-7-21-6-3-9-26(32)28(21)27)19-25(23)24(18-33)30(34-29)39-20-22-8-5-14-35(22)2/h3-4,6-7,9-10,22,38H,5,8,11-17,19-20H2,1-2H3/t22-/m0/s1
• InChIKey: HTKTWBMGVAGSQN-QFIPXVFZSA-N
• XLogP: 5.15
• TPSA: 75.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.12
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-(8-chloronaphthalen-1-yl)-1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile (CID 168918479) is 6-(8-chloronaphthalen-1-yl)-1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile.

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

The canonical SMILES for 6-(8-chloronaphthalen-1-yl)-1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile is CN1CCC[C@H]1COc1nc(N2CCC(C)(O)CC2)c2c(c1C#N)CN(c1cccc3cccc(Cl)c13)CC2.

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

The InChIKey is HTKTWBMGVAGSQN-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H36ClN5O2/c1-31(38)12-16-36(17-13-31)29-23-11-15-37(27-10-4-7-21-6-3-9-26(32)28(21)27)19-25(23)24(18-33)30(34-29)39-20-22-8-5-14-35(22)2/h3-4,6-7,9-10,22,38H,5,8,11-17,19-20H2,1-2H3/t22-/m0/s1.

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

6-(8-chloronaphthalen-1-yl)-1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile has a molecular weight of 546.12 g/mol, XLogP of 5.15, 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)-1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile is sourced from PubChem (CID 168918479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).