3-chloro-4-[4-[(10-methyl-5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile;formaldehyde

C26H28ClN5O2 — CID 161349258

About 3-chloro-4-[4-[(10-methyl-5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile;formaldehyde

3-chloro-4-[4-[(10-methyl-5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile;formaldehyde (PubChem CID 161349258) has the molecular formula C26H28ClN5O2 and a molecular weight of 478.00 g/mol. Its IUPAC name is 3-chloro-4-[4-[(10-methyl-5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile;formaldehyde.

Molecular Properties

• Compound Name: 3-chloro-4-[4-[(10-methyl-5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile;formaldehyde
• PubChem CID: 161349258
• Molecular Formula: C26H28ClN5O2
• Molecular Weight: 478.00 g/mol
• Exact Mass: 477.19
• IUPAC Name: 3-chloro-4-[4-[(10-methyl-5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile;formaldehyde
• SMILES: C=O.Cc1cc(CN2CCN(c3ccc(C#N)cc3Cl)CC2)cc2[nH]c(=O)c3c(c12)NCCC3
• InChI: InChI=1S/C25H26ClN5O.CH2O/c1-16-11-18(13-21-23(16)24-19(25(32)29-21)3-2-6-28-24)15-30-7-9-31(10-8-30)22-5-4-17(14-27)12-20(22)26;1-2/h4-5,11-13,28H,2-3,6-10,15H2,1H3,(H,29,32);1H2
• InChIKey: VNSJYZOTPADXEA-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 92.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.00
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-[(10-methyl-5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile;formaldehyde?

The IUPAC name of 3-chloro-4-[4-[(10-methyl-5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile;formaldehyde (CID 161349258) is 3-chloro-4-[4-[(10-methyl-5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile;formaldehyde.

What is the SMILES notation for 3-chloro-4-[4-[(10-methyl-5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile;formaldehyde?

The canonical SMILES for 3-chloro-4-[4-[(10-methyl-5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile;formaldehyde is C=O.Cc1cc(CN2CCN(c3ccc(C#N)cc3Cl)CC2)cc2[nH]c(=O)c3c(c12)NCCC3.

What is the InChIKey of 3-chloro-4-[4-[(10-methyl-5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile;formaldehyde?

The InChIKey is VNSJYZOTPADXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O.CH2O/c1-16-11-18(13-21-23(16)24-19(25(32)29-21)3-2-6-28-24)15-30-7-9-31(10-8-30)22-5-4-17(14-27)12-20(22)26;1-2/h4-5,11-13,28H,2-3,6-10,15H2,1H3,(H,29,32);1H2.

What are the key properties of 3-chloro-4-[4-[(10-methyl-5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile;formaldehyde?

3-chloro-4-[4-[(10-methyl-5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile;formaldehyde has a molecular weight of 478.00 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[4-[(10-methyl-5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]benzonitrile;formaldehyde is sourced from PubChem (CID 161349258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).