1-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one

C32H38N4O3 — CID 167112970

About 1-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 167112970) has the molecular formula C32H38N4O3 and a molecular weight of 526.68 g/mol. Its IUPAC name is 1-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 167112970
• Molecular Formula: C32H38N4O3
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.29
• IUPAC Name: 1-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(c2nc(OCC3CCCN3C)nc3c2COC(c2cccc4cccc(C)c24)C3)CC1
• InChI: InChI=1S/C32H38N4O3/c1-4-29(37)36-16-13-23(14-17-36)31-26-20-38-28(25-12-6-10-22-9-5-8-21(2)30(22)25)18-27(26)33-32(34-31)39-19-24-11-7-15-35(24)3/h4-6,8-10,12,23-24,28H,1,7,11,13-20H2,2-3H3
• InChIKey: JIFUKPPLLHYBMK-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 67.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one (CID 167112970) is 1-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2nc(OCC3CCCN3C)nc3c2COC(c2cccc4cccc(C)c24)C3)CC1.

What is the InChIKey of 1-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is JIFUKPPLLHYBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O3/c1-4-29(37)36-16-13-23(14-17-36)31-26-20-38-28(25-12-6-10-22-9-5-8-21(2)30(22)25)18-27(26)33-32(34-31)39-19-24-11-7-15-35(24)3/h4-6,8-10,12,23-24,28H,1,7,11,13-20H2,2-3H3.

What are the key properties of 1-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one?

1-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 526.68 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167112970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).