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

C30H36N6O — CID 162393515

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

4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6H-pyrido[3,4-d]pyrimidine (PubChem CID 162393515) has the molecular formula C30H36N6O and a molecular weight of 496.66 g/mol. Its IUPAC name is 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6H-pyrido[3,4-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6H-pyrido[3,4-d]pyrimidine
• PubChem CID: 162393515
• Molecular Formula: C30H36N6O
• Molecular Weight: 496.66 g/mol
• Exact Mass: 496.30
• IUPAC Name: 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6H-pyrido[3,4-d]pyrimidine
• SMILES: Cc1cccc2cccc(N3C=c4nc(OC[C@@H]5CCCN5C)nc(N5C[C@H]6CC[C@@H](C5)N6)c4=CC3)c12
• InChI: InChI=1S/C30H36N6O/c1-20-6-3-7-21-8-4-10-27(28(20)21)35-15-13-25-26(18-35)32-30(37-19-24-9-5-14-34(24)2)33-29(25)36-16-22-11-12-23(17-36)31-22/h3-4,6-8,10,13,18,22-24,31H,5,9,11-12,14-17,19H2,1-2H3/t22-,23+,24-/m0/s1
• InChIKey: ZAYZBIUPIJXIKC-VXNXHJTFSA-N
• XLogP: 2.39
• TPSA: 56.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.66
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6H-pyrido[3,4-d]pyrimidine (CID 162393515) is 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6H-pyrido[3,4-d]pyrimidine.

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

The canonical SMILES for 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6H-pyrido[3,4-d]pyrimidine is Cc1cccc2cccc(N3C=c4nc(OC[C@@H]5CCCN5C)nc(N5C[C@H]6CC[C@@H](C5)N6)c4=CC3)c12.

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

The InChIKey is ZAYZBIUPIJXIKC-VXNXHJTFSA-N. The full InChI is InChI=1S/C30H36N6O/c1-20-6-3-7-21-8-4-10-27(28(20)21)35-15-13-25-26(18-35)32-30(37-19-24-9-5-14-34(24)2)33-29(25)36-16-22-11-12-23(17-36)31-22/h3-4,6-8,10,13,18,22-24,31H,5,9,11-12,14-17,19H2,1-2H3/t22-,23+,24-/m0/s1.

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

4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6H-pyrido[3,4-d]pyrimidine has a molecular weight of 496.66 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6H-pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 162393515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).