4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methoxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]naphthalen-2-ol

C30H34N6O3 — CID 170362407

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methoxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]naphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methoxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 170362407) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methoxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methoxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 170362407
• Molecular Formula: C30H34N6O3
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.27
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methoxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: COc1nc2c(N3CC4CCC(C3)N4)nc(OC[C@@H]3CCCN3C)nc2cc1-c1cc(O)cc2ccccc12
• InChI: InChI=1S/C30H34N6O3/c1-35-11-5-7-21(35)17-39-30-32-26-14-25(24-13-22(37)12-18-6-3-4-8-23(18)24)29(38-2)33-27(26)28(34-30)36-15-19-9-10-20(16-36)31-19/h3-4,6,8,12-14,19-21,31,37H,5,7,9-11,15-17H2,1-2H3/t19?,20?,21-/m0/s1
• InChIKey: FABOKMALOMJSDO-CBNMVNINSA-N
• XLogP: 3.97
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methoxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methoxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]naphthalen-2-ol (CID 170362407) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methoxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methoxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methoxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]naphthalen-2-ol is COc1nc2c(N3CC4CCC(C3)N4)nc(OC[C@@H]3CCCN3C)nc2cc1-c1cc(O)cc2ccccc12.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methoxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is FABOKMALOMJSDO-CBNMVNINSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-35-11-5-7-21(35)17-39-30-32-26-14-25(24-13-22(37)12-18-6-3-4-8-23(18)24)29(38-2)33-27(26)28(34-30)36-15-19-9-10-20(16-36)31-19/h3-4,6,8,12-14,19-21,31,37H,5,7,9-11,15-17H2,1-2H3/t19?,20?,21-/m0/s1.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methoxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]naphthalen-2-ol?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methoxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 526.64 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methoxy-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 170362407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).