6-benzyl-2-[(2Z)-2-[(1-ethyl-2-methylindol-3-yl)methylidene]hydrazinyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C26H28N6O — CID 136788513

About 6-benzyl-2-[(2Z)-2-[(1-ethyl-2-methylindol-3-yl)methylidene]hydrazinyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-benzyl-2-[(2Z)-2-[(1-ethyl-2-methylindol-3-yl)methylidene]hydrazinyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136788513) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is 6-benzyl-2-[(2Z)-2-[(1-ethyl-2-methylindol-3-yl)methylidene]hydrazinyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-benzyl-2-[(2Z)-2-[(1-ethyl-2-methylindol-3-yl)methylidene]hydrazinyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 136788513
• Molecular Formula: C26H28N6O
• Molecular Weight: 440.55 g/mol
• Exact Mass: 440.23
• IUPAC Name: 6-benzyl-2-[(2Z)-2-[(1-ethyl-2-methylindol-3-yl)methylidene]hydrazinyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: CCn1c(C)c(/C=N\Nc2nc3c(c(=O)[nH]2)CN(Cc2ccccc2)CC3)c2ccccc21
• InChI: InChI=1S/C26H28N6O/c1-3-32-18(2)21(20-11-7-8-12-24(20)32)15-27-30-26-28-23-13-14-31(17-22(23)25(33)29-26)16-19-9-5-4-6-10-19/h4-12,15H,3,13-14,16-17H2,1-2H3,(H2,28,29,30,33)/b27-15-
• InChIKey: NCVQXWBLYORXLH-DICXZTSXSA-N
• XLogP: 4.06
• TPSA: 78.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.55
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-[(2Z)-2-[(1-ethyl-2-methylindol-3-yl)methylidene]hydrazinyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-benzyl-2-[(2Z)-2-[(1-ethyl-2-methylindol-3-yl)methylidene]hydrazinyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136788513) is 6-benzyl-2-[(2Z)-2-[(1-ethyl-2-methylindol-3-yl)methylidene]hydrazinyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-benzyl-2-[(2Z)-2-[(1-ethyl-2-methylindol-3-yl)methylidene]hydrazinyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 6-benzyl-2-[(2Z)-2-[(1-ethyl-2-methylindol-3-yl)methylidene]hydrazinyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCn1c(C)c(/C=N\Nc2nc3c(c(=O)[nH]2)CN(Cc2ccccc2)CC3)c2ccccc21.

What is the InChIKey of 6-benzyl-2-[(2Z)-2-[(1-ethyl-2-methylindol-3-yl)methylidene]hydrazinyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is NCVQXWBLYORXLH-DICXZTSXSA-N. The full InChI is InChI=1S/C26H28N6O/c1-3-32-18(2)21(20-11-7-8-12-24(20)32)15-27-30-26-28-23-13-14-31(17-22(23)25(33)29-26)16-19-9-5-4-6-10-19/h4-12,15H,3,13-14,16-17H2,1-2H3,(H2,28,29,30,33)/b27-15-.

What are the key properties of 6-benzyl-2-[(2Z)-2-[(1-ethyl-2-methylindol-3-yl)methylidene]hydrazinyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

6-benzyl-2-[(2Z)-2-[(1-ethyl-2-methylindol-3-yl)methylidene]hydrazinyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 440.55 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-benzyl-2-[(2Z)-2-[(1-ethyl-2-methylindol-3-yl)methylidene]hydrazinyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136788513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).