2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine

C29H35N5O2 — CID 167559029

About 2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine

2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine (PubChem CID 167559029) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine
• PubChem CID: 167559029
• Molecular Formula: C29H35N5O2
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.28
• IUPAC Name: 2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine
• SMILES: [C-]#[N+]C[C@@H]1CCCN(c2nc(OCCN(C)C)nc3c2COC(c2cccc4cccc(C)c24)C3)C1
• InChI: InChI=1S/C29H35N5O2/c1-20-8-5-10-22-11-6-12-23(27(20)22)26-16-25-24(19-36-26)28(32-29(31-25)35-15-14-33(3)4)34-13-7-9-21(18-34)17-30-2/h5-6,8,10-12,21,26H,7,9,13-19H2,1,3-4H3/t21-,26?/m0/s1
• InChIKey: BBUAMQYZPPLUQX-GVNKFJBHSA-N
• XLogP: 4.83
• TPSA: 55.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine?

The IUPAC name of 2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine (CID 167559029) is 2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine.

What is the SMILES notation for 2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine?

The canonical SMILES for 2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine is [C-]#[N+]C[C@@H]1CCCN(c2nc(OCCN(C)C)nc3c2COC(c2cccc4cccc(C)c24)C3)C1.

What is the InChIKey of 2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine?

The InChIKey is BBUAMQYZPPLUQX-GVNKFJBHSA-N. The full InChI is InChI=1S/C29H35N5O2/c1-20-8-5-10-22-11-6-12-23(27(20)22)26-16-25-24(19-36-26)28(32-29(31-25)35-15-14-33(3)4)34-13-7-9-21(18-34)17-30-2/h5-6,8,10-12,21,26H,7,9,13-19H2,1,3-4H3/t21-,26?/m0/s1.

What are the key properties of 2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine?

2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine has a molecular weight of 485.63 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine is sourced from PubChem (CID 167559029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).