4-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen

C31H42N6O — CID 170572475

About 4-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen

4-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen (PubChem CID 170572475) has the molecular formula C31H42N6O and a molecular weight of 514.72 g/mol. Its IUPAC name is 4-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen.

Molecular Properties

• Compound Name: 4-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen
• PubChem CID: 170572475
• Molecular Formula: C31H42N6O
• Molecular Weight: 514.72 g/mol
• Exact Mass: 514.34
• IUPAC Name: 4-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen
• SMILES: Cc1cccc2cccc(N3CCc4c(nc(OC[C@@H]5CCCN5C)nc4N4CC5CCCC(C4)N5)C3)c12.[H][H]
• InChI: InChI=1S/C31H40N6O.H2/c1-21-7-3-8-22-9-4-13-28(29(21)22)36-16-14-26-27(19-36)33-31(38-20-25-12-6-15-35(25)2)34-30(26)37-17-23-10-5-11-24(18-37)32-23;/h3-4,7-9,13,23-25,32H,5-6,10-12,14-20H2,1-2H3;1H/t23?,24?,25-;/m0./s1
• InChIKey: PHYMRUPWBFCZID-OXHQXHLQSA-N
• XLogP: 4.55
• TPSA: 56.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.72
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen?

The IUPAC name of 4-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen (CID 170572475) is 4-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen.

What is the SMILES notation for 4-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen?

The canonical SMILES for 4-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen is Cc1cccc2cccc(N3CCc4c(nc(OC[C@@H]5CCCN5C)nc4N4CC5CCCC(C4)N5)C3)c12.[H][H].

What is the InChIKey of 4-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen?

The InChIKey is PHYMRUPWBFCZID-OXHQXHLQSA-N. The full InChI is InChI=1S/C31H40N6O.H2/c1-21-7-3-8-22-9-4-13-28(29(21)22)36-16-14-26-27(19-36)33-31(38-20-25-12-6-15-35(25)2)34-30(26)37-17-23-10-5-11-24(18-37)32-23;/h3-4,7-9,13,23-25,32H,5-6,10-12,14-20H2,1-2H3;1H/t23?,24?,25-;/m0./s1.

What are the key properties of 4-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen?

4-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen has a molecular weight of 514.72 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen is sourced from PubChem (CID 170572475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).