8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile

C25H26N6O — CID 170572787

About 8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile

8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile (PubChem CID 170572787) has the molecular formula C25H26N6O and a molecular weight of 426.52 g/mol. Its IUPAC name is 8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile.

Molecular Properties

• Compound Name: 8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile
• PubChem CID: 170572787
• Molecular Formula: C25H26N6O
• Molecular Weight: 426.52 g/mol
• Exact Mass: 426.22
• IUPAC Name: 8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile
• SMILES: COc1nc2c(c(N3CC4CCC(C3)N4)n1)CCN(c1cccc3cccc(C#N)c13)C2
• InChI: InChI=1S/C25H26N6O/c1-32-25-28-21-15-30(22-7-3-5-16-4-2-6-17(12-26)23(16)22)11-10-20(21)24(29-25)31-13-18-8-9-19(14-31)27-18/h2-7,18-19,27H,8-11,13-15H2,1H3
• InChIKey: JESLXVRFBWPYNX-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 77.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.52
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile (CID 170572787) is 8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile.

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

The canonical SMILES for 8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile is COc1nc2c(c(N3CC4CCC(C3)N4)n1)CCN(c1cccc3cccc(C#N)c13)C2.

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

The InChIKey is JESLXVRFBWPYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O/c1-32-25-28-21-15-30(22-7-3-5-16-4-2-6-17(12-26)23(16)22)11-10-20(21)24(29-25)31-13-18-8-9-19(14-31)27-18/h2-7,18-19,27H,8-11,13-15H2,1H3.

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

8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile has a molecular weight of 426.52 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 170572787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).