1-[2-methyl-4-(7-naphthalen-1-yl-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one

C28H33N5O — CID 156653022

About 1-[2-methyl-4-(7-naphthalen-1-yl-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one

1-[2-methyl-4-(7-naphthalen-1-yl-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 156653022) has the molecular formula C28H33N5O and a molecular weight of 455.61 g/mol. Its IUPAC name is 1-[2-methyl-4-(7-naphthalen-1-yl-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2-methyl-4-(7-naphthalen-1-yl-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 156653022
• Molecular Formula: C28H33N5O
• Molecular Weight: 455.61 g/mol
• Exact Mass: 455.27
• IUPAC Name: 1-[2-methyl-4-(7-naphthalen-1-yl-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(C(C)C)nc3c2CCN(c2cccc4ccccc24)C3)CC1C
• InChI: InChI=1S/C28H33N5O/c1-5-26(34)33-16-15-32(17-20(33)4)28-23-13-14-31(18-24(23)29-27(30-28)19(2)3)25-12-8-10-21-9-6-7-11-22(21)25/h5-12,19-20H,1,13-18H2,2-4H3
• InChIKey: VDFYSFNQKXBRFJ-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 52.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.61
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-(7-naphthalen-1-yl-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[2-methyl-4-(7-naphthalen-1-yl-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one (CID 156653022) is 1-[2-methyl-4-(7-naphthalen-1-yl-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[2-methyl-4-(7-naphthalen-1-yl-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[2-methyl-4-(7-naphthalen-1-yl-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(C(C)C)nc3c2CCN(c2cccc4ccccc24)C3)CC1C.

What is the InChIKey of 1-[2-methyl-4-(7-naphthalen-1-yl-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is VDFYSFNQKXBRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O/c1-5-26(34)33-16-15-32(17-20(33)4)28-23-13-14-31(18-24(23)29-27(30-28)19(2)3)25-12-8-10-21-9-6-7-11-22(21)25/h5-12,19-20H,1,13-18H2,2-4H3.

What are the key properties of 1-[2-methyl-4-(7-naphthalen-1-yl-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?

1-[2-methyl-4-(7-naphthalen-1-yl-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 455.61 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methyl-4-(7-naphthalen-1-yl-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156653022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).