1-[(3R)-3-(cyanomethyl)piperazin-1-yl]-6-[(2,6-dimethylphenyl)-hydroxymethyl]-3-[(2,4-dimethyl-3-pyridinyl)oxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile

C31H35N7O2 — CID 168918634

About 1-[(3R)-3-(cyanomethyl)piperazin-1-yl]-6-[(2,6-dimethylphenyl)-hydroxymethyl]-3-[(2,4-dimethyl-3-pyridinyl)oxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile

1-[(3R)-3-(cyanomethyl)piperazin-1-yl]-6-[(2,6-dimethylphenyl)-hydroxymethyl]-3-[(2,4-dimethyl-3-pyridinyl)oxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile (PubChem CID 168918634) has the molecular formula C31H35N7O2 and a molecular weight of 537.67 g/mol. Its IUPAC name is 1-[(3R)-3-(cyanomethyl)piperazin-1-yl]-6-[(2,6-dimethylphenyl)-hydroxymethyl]-3-[(2,4-dimethyl-3-pyridinyl)oxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[(3R)-3-(cyanomethyl)piperazin-1-yl]-6-[(2,6-dimethylphenyl)-hydroxymethyl]-3-[(2,4-dimethyl-3-pyridinyl)oxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
• PubChem CID: 168918634
• Molecular Formula: C31H35N7O2
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.29
• IUPAC Name: 1-[(3R)-3-(cyanomethyl)piperazin-1-yl]-6-[(2,6-dimethylphenyl)-hydroxymethyl]-3-[(2,4-dimethyl-3-pyridinyl)oxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
• SMILES: Cc1ccnc(C)c1Oc1nc(N2CCN[C@H](CC#N)C2)c2c(c1C#N)CN(C(O)c1c(C)cccc1C)CC2
• InChI: InChI=1S/C31H35N7O2/c1-19-6-5-7-20(2)27(19)31(39)38-14-10-24-26(18-38)25(16-33)30(40-28-21(3)9-12-34-22(28)4)36-29(24)37-15-13-35-23(17-37)8-11-32/h5-7,9,12,23,31,35,39H,8,10,13-15,17-18H2,1-4H3/t23-,31?/m1/s1
• InChIKey: WRRSXBMMZQUBQR-WNEYBHKTSA-N
• XLogP: 4.12
• TPSA: 121.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(cyanomethyl)piperazin-1-yl]-6-[(2,6-dimethylphenyl)-hydroxymethyl]-3-[(2,4-dimethyl-3-pyridinyl)oxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?

The IUPAC name of 1-[(3R)-3-(cyanomethyl)piperazin-1-yl]-6-[(2,6-dimethylphenyl)-hydroxymethyl]-3-[(2,4-dimethyl-3-pyridinyl)oxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile (CID 168918634) is 1-[(3R)-3-(cyanomethyl)piperazin-1-yl]-6-[(2,6-dimethylphenyl)-hydroxymethyl]-3-[(2,4-dimethyl-3-pyridinyl)oxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile.

What is the SMILES notation for 1-[(3R)-3-(cyanomethyl)piperazin-1-yl]-6-[(2,6-dimethylphenyl)-hydroxymethyl]-3-[(2,4-dimethyl-3-pyridinyl)oxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?

The canonical SMILES for 1-[(3R)-3-(cyanomethyl)piperazin-1-yl]-6-[(2,6-dimethylphenyl)-hydroxymethyl]-3-[(2,4-dimethyl-3-pyridinyl)oxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile is Cc1ccnc(C)c1Oc1nc(N2CCN[C@H](CC#N)C2)c2c(c1C#N)CN(C(O)c1c(C)cccc1C)CC2.

What is the InChIKey of 1-[(3R)-3-(cyanomethyl)piperazin-1-yl]-6-[(2,6-dimethylphenyl)-hydroxymethyl]-3-[(2,4-dimethyl-3-pyridinyl)oxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?

The InChIKey is WRRSXBMMZQUBQR-WNEYBHKTSA-N. The full InChI is InChI=1S/C31H35N7O2/c1-19-6-5-7-20(2)27(19)31(39)38-14-10-24-26(18-38)25(16-33)30(40-28-21(3)9-12-34-22(28)4)36-29(24)37-15-13-35-23(17-37)8-11-32/h5-7,9,12,23,31,35,39H,8,10,13-15,17-18H2,1-4H3/t23-,31?/m1/s1.

What are the key properties of 1-[(3R)-3-(cyanomethyl)piperazin-1-yl]-6-[(2,6-dimethylphenyl)-hydroxymethyl]-3-[(2,4-dimethyl-3-pyridinyl)oxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?

1-[(3R)-3-(cyanomethyl)piperazin-1-yl]-6-[(2,6-dimethylphenyl)-hydroxymethyl]-3-[(2,4-dimethyl-3-pyridinyl)oxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile has a molecular weight of 537.67 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-(cyanomethyl)piperazin-1-yl]-6-[(2,6-dimethylphenyl)-hydroxymethyl]-3-[(2,4-dimethyl-3-pyridinyl)oxy]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile is sourced from PubChem (CID 168918634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).