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

C32H39N7O2 — CID 140851346

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

1-[4-[2-[2-(dimethylamino)-2-methylpropoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 140851346) has the molecular formula C32H39N7O2 and a molecular weight of 553.71 g/mol. Its IUPAC name is 1-[4-[2-[2-(dimethylamino)-2-methylpropoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[2-(dimethylamino)-2-methylpropoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 140851346
• Molecular Formula: C32H39N7O2
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.32
• IUPAC Name: 1-[4-[2-[2-(dimethylamino)-2-methylpropoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]CC1CN(c2nc(OCC(C)(C)N(C)C)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C32H39N7O2/c1-7-29(40)39-18-17-38(20-24(39)19-33-4)30-26-15-16-37(28-14-10-12-23-11-8-9-13-25(23)28)21-27(26)34-31(35-30)41-22-32(2,3)36(5)6/h7-14,24H,1,15-22H2,2-3,5-6H3
• InChIKey: MKSYQOMOSUDSEJ-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 69.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[2-[2-(dimethylamino)-2-methylpropoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 140851346) is 1-[4-[2-[2-(dimethylamino)-2-methylpropoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[4-[2-[2-(dimethylamino)-2-methylpropoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]CC1CN(c2nc(OCC(C)(C)N(C)C)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)C=C.

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

The InChIKey is MKSYQOMOSUDSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O2/c1-7-29(40)39-18-17-38(20-24(39)19-33-4)30-26-15-16-37(28-14-10-12-23-11-8-9-13-25(23)28)21-27(26)34-31(35-30)41-22-32(2,3)36(5)6/h7-14,24H,1,15-22H2,2-3,5-6H3.

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

1-[4-[2-[2-(dimethylamino)-2-methylpropoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 553.71 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[2-(dimethylamino)-2-methylpropoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 140851346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).