4-(7-azaspiro[3.5]nonan-7-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine

C90H109F3N14O6 — CID 167555416

About 4-(7-azaspiro[3.5]nonan-7-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine

4-(7-azaspiro[3.5]nonan-7-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine (PubChem CID 167555416) has the molecular formula C90H109F3N14O6 and a molecular weight of 1539.95 g/mol. Its IUPAC name is 4-(7-azaspiro[3.5]nonan-7-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(7-azaspiro[3.5]nonan-7-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
• PubChem CID: 167555416
• Molecular Formula: C90H109F3N14O6
• Molecular Weight: 1539.95 g/mol
• Exact Mass: 1538.86
• IUPAC Name: 4-(7-azaspiro[3.5]nonan-7-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
• SMILES: Cc1cccc2cccc(C3Cc4nc(OC[C@@H]5CCCN5C)nc(N5CCC6(CCC6)CC5)c4CO3)c12.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@H]3CCCN3C)nc3c2COC(c2cccc4cccc(C)c24)C3)C1.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@H]3CCCN3C)nc3c2COC(c2ccccc2C(F)(F)F)C3)C1
• InChI: InChI=1S/C32H40N4O2.C31H37N5O2.C27H32F3N5O2/c1-22-7-3-8-23-9-4-11-25(29(22)23)28-19-27-26(21-37-28)30(36-17-14-32(15-18-36)12-6-13-32)34-31(33-27)38-20-24-10-5-16-35(24)2;1-21-8-4-10-23-11-5-13-25(29(21)23)28-16-27-26(20-37-28)30(36-15-6-9-22(18-36)17-32-2)34-31(33-27)38-19-24-12-7-14-35(24)3;1-31-14-18-7-5-12-35(15-18)25-21-17-36-24(20-9-3-4-10-22(20)27(28,29)30)13-23(21)32-26(33-25)37-16-19-8-6-11-34(19)2/h3-4,7-9,11,24,28H,5-6,10,12-21H2,1-2H3;4-5,8,10-11,13,22,24,28H,6-7,9,12,14-20H2,1,3H3;3-4,9-10,18-19,24H,5-8,11-17H2,2H3/t24-,28?;22-,24+,28?;18-,19+,24?/m000/s1
• InChIKey: CYIASUKEOYZZAN-PEFISFIASA-N
• XLogP: 16.27
• TPSA: 160.88 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1539.95
LogP ≤ 5	16.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(7-azaspiro[3.5]nonan-7-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?

The IUPAC name of 4-(7-azaspiro[3.5]nonan-7-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine (CID 167555416) is 4-(7-azaspiro[3.5]nonan-7-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine.

What is the SMILES notation for 4-(7-azaspiro[3.5]nonan-7-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?

The canonical SMILES for 4-(7-azaspiro[3.5]nonan-7-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine is Cc1cccc2cccc(C3Cc4nc(OC[C@@H]5CCCN5C)nc(N5CCC6(CCC6)CC5)c4CO3)c12.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@H]3CCCN3C)nc3c2COC(c2cccc4cccc(C)c24)C3)C1.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@H]3CCCN3C)nc3c2COC(c2ccccc2C(F)(F)F)C3)C1.

What is the InChIKey of 4-(7-azaspiro[3.5]nonan-7-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?

The InChIKey is CYIASUKEOYZZAN-PEFISFIASA-N. The full InChI is InChI=1S/C32H40N4O2.C31H37N5O2.C27H32F3N5O2/c1-22-7-3-8-23-9-4-11-25(29(22)23)28-19-27-26(21-37-28)30(36-17-14-32(15-18-36)12-6-13-32)34-31(33-27)38-20-24-10-5-16-35(24)2;1-21-8-4-10-23-11-5-13-25(29(21)23)28-16-27-26(20-37-28)30(36-15-6-9-22(18-36)17-32-2)34-31(33-27)38-19-24-12-7-14-35(24)3;1-31-14-18-7-5-12-35(15-18)25-21-17-36-24(20-9-3-4-10-22(20)27(28,29)30)13-23(21)32-26(33-25)37-16-19-8-6-11-34(19)2/h3-4,7-9,11,24,28H,5-6,10,12-21H2,1-2H3;4-5,8,10-11,13,22,24,28H,6-7,9,12,14-20H2,1,3H3;3-4,9-10,18-19,24H,5-8,11-17H2,2H3/t24-,28?;22-,24+,28?;18-,19+,24?/m000/s1.

What are the key properties of 4-(7-azaspiro[3.5]nonan-7-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?

4-(7-azaspiro[3.5]nonan-7-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine has a molecular weight of 1539.95 g/mol, XLogP of 16.27, 17 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7-azaspiro[3.5]nonan-7-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine is sourced from PubChem (CID 167555416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).