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

C32H35N7O — CID 166177430

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

3-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propanenitrile (PubChem CID 166177430) has the molecular formula C32H35N7O and a molecular weight of 533.68 g/mol. Its IUPAC name is 3-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propanenitrile
• PubChem CID: 166177430
• Molecular Formula: C32H35N7O
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.29
• IUPAC Name: 3-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propanenitrile
• SMILES: CN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3)c2cnc(-c3cccc4cccc(CCC#N)c34)cc2n1
• InChI: InChI=1S/C32H35N7O/c1-38-15-5-10-25(38)20-40-32-36-29-16-28(26-11-3-8-21-6-2-7-22(30(21)26)9-4-14-33)34-17-27(29)31(37-32)39-18-23-12-13-24(19-39)35-23/h2-3,6-8,11,16-17,23-25,35H,4-5,9-10,12-13,15,18-20H2,1H3/t23?,24?,25-/m0/s1
• InChIKey: DXTQHIRIXIDIPP-STEQJIOHSA-N
• XLogP: 4.71
• TPSA: 90.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propanenitrile (CID 166177430) is 3-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propanenitrile.

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

The canonical SMILES for 3-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propanenitrile is CN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3)c2cnc(-c3cccc4cccc(CCC#N)c34)cc2n1.

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

The InChIKey is DXTQHIRIXIDIPP-STEQJIOHSA-N. The full InChI is InChI=1S/C32H35N7O/c1-38-15-5-10-25(38)20-40-32-36-29-16-28(26-11-3-8-21-6-2-7-22(30(21)26)9-4-14-33)34-17-27(29)31(37-32)39-18-23-12-13-24(19-39)35-23/h2-3,6-8,11,16-17,23-25,35H,4-5,9-10,12-13,15,18-20H2,1H3/t23?,24?,25-/m0/s1.

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

3-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propanenitrile has a molecular weight of 533.68 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]propanenitrile is sourced from PubChem (CID 166177430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).