3-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-6-ol;1-methylpyrrolidine

C30H37ClF2N6O2 — CID 163223187

About 3-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-6-ol;1-methylpyrrolidine

3-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-6-ol;1-methylpyrrolidine (PubChem CID 163223187) has the molecular formula C30H37ClF2N6O2 and a molecular weight of 587.12 g/mol. Its IUPAC name is 3-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-6-ol;1-methylpyrrolidine.

Molecular Properties

• Compound Name: 3-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-6-ol;1-methylpyrrolidine
• PubChem CID: 163223187
• Molecular Formula: C30H37ClF2N6O2
• Molecular Weight: 587.12 g/mol
• Exact Mass: 586.26
• IUPAC Name: 3-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-6-ol;1-methylpyrrolidine
• SMILES: CN1CCCC1.COc1nc2c(c(N3CC4CC(O)(C(F)F)C(C3)N4)n1)CCN(c1cccc3cccc(Cl)c13)C2
• InChI: InChI=1S/C25H26ClF2N5O2.C5H11N/c1-35-24-30-18-12-32(19-7-3-5-14-4-2-6-17(26)21(14)19)9-8-16(18)22(31-24)33-11-15-10-25(34,23(27)28)20(13-33)29-15;1-6-4-2-3-5-6/h2-7,15,20,23,29,34H,8-13H2,1H3;2-5H2,1H3
• InChIKey: SMNOCYNUYZSUSX-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 76.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.12
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-6-ol;1-methylpyrrolidine?

The IUPAC name of 3-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-6-ol;1-methylpyrrolidine (CID 163223187) is 3-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-6-ol;1-methylpyrrolidine.

What is the SMILES notation for 3-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-6-ol;1-methylpyrrolidine?

The canonical SMILES for 3-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-6-ol;1-methylpyrrolidine is CN1CCCC1.COc1nc2c(c(N3CC4CC(O)(C(F)F)C(C3)N4)n1)CCN(c1cccc3cccc(Cl)c13)C2.

What is the InChIKey of 3-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-6-ol;1-methylpyrrolidine?

The InChIKey is SMNOCYNUYZSUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF2N5O2.C5H11N/c1-35-24-30-18-12-32(19-7-3-5-14-4-2-6-17(26)21(14)19)9-8-16(18)22(31-24)33-11-15-10-25(34,23(27)28)20(13-33)29-15;1-6-4-2-3-5-6/h2-7,15,20,23,29,34H,8-13H2,1H3;2-5H2,1H3.

What are the key properties of 3-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-6-ol;1-methylpyrrolidine?

3-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-6-ol;1-methylpyrrolidine has a molecular weight of 587.12 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-6-ol;1-methylpyrrolidine is sourced from PubChem (CID 163223187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).