4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-bromonaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

C30H36BrN5O — CID 167179693

About 4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-bromonaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-bromonaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (PubChem CID 167179693) has the molecular formula C30H36BrN5O and a molecular weight of 562.56 g/mol. Its IUPAC name is 4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-bromonaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-bromonaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
• PubChem CID: 167179693
• Molecular Formula: C30H36BrN5O
• Molecular Weight: 562.56 g/mol
• Exact Mass: 561.21
• IUPAC Name: 4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-bromonaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
• SMILES: CN1CCC[C@H]1COc1nc2c(c(C3CC4CCC(C3)N4)n1)CCN(c1cccc3cccc(Br)c13)C2
• InChI: InChI=1S/C30H36BrN5O/c1-35-13-4-7-23(35)18-37-30-33-26-17-36(27-9-3-6-19-5-2-8-25(31)28(19)27)14-12-24(26)29(34-30)20-15-21-10-11-22(16-20)32-21/h2-3,5-6,8-9,20-23,32H,4,7,10-18H2,1H3/t20?,21?,22?,23-/m0/s1
• InChIKey: XKSGCWAVRTUDNR-JVLTXYAPSA-N
• XLogP: 5.43
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.56
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-bromonaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The IUPAC name of 4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-bromonaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (CID 167179693) is 4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-bromonaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

What is the SMILES notation for 4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-bromonaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The canonical SMILES for 4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-bromonaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is CN1CCC[C@H]1COc1nc2c(c(C3CC4CCC(C3)N4)n1)CCN(c1cccc3cccc(Br)c13)C2.

What is the InChIKey of 4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-bromonaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The InChIKey is XKSGCWAVRTUDNR-JVLTXYAPSA-N. The full InChI is InChI=1S/C30H36BrN5O/c1-35-13-4-7-23(35)18-37-30-33-26-17-36(27-9-3-6-19-5-2-8-25(31)28(19)27)14-12-24(26)29(34-30)20-15-21-10-11-22(16-20)32-21/h2-3,5-6,8-9,20-23,32H,4,7,10-18H2,1H3/t20?,21?,22?,23-/m0/s1.

What are the key properties of 4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-bromonaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-bromonaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine has a molecular weight of 562.56 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(8-azabicyclo[3.2.1]octan-3-yl)-7-(8-bromonaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 167179693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).