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

C31H39ClN6O2 — CID 163222881

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

7-(8-chloronaphthalen-1-yl)-4-[(1R,5S,6S)-6-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (PubChem CID 163222881) has the molecular formula C31H39ClN6O2 and a molecular weight of 563.15 g/mol. Its IUPAC name is 7-(8-chloronaphthalen-1-yl)-4-[(1R,5S,6S)-6-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

Molecular Properties

• Compound Name: 7-(8-chloronaphthalen-1-yl)-4-[(1R,5S,6S)-6-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
• PubChem CID: 163222881
• Molecular Formula: C31H39ClN6O2
• Molecular Weight: 563.15 g/mol
• Exact Mass: 562.28
• IUPAC Name: 7-(8-chloronaphthalen-1-yl)-4-[(1R,5S,6S)-6-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
• SMILES: COC[C@H]1C[C@@H]2CN(c3nc(OC[C@@H]4CCCN4C)nc4c3CCN(c3cccc5cccc(Cl)c35)C4)C[C@H]1N2
• InChI: InChI=1S/C31H39ClN6O2/c1-36-12-5-8-23(36)19-40-31-34-27-17-37(28-10-4-7-20-6-3-9-25(32)29(20)28)13-11-24(27)30(35-31)38-15-22-14-21(18-39-2)26(16-38)33-22/h3-4,6-7,9-10,21-23,26,33H,5,8,11-19H2,1-2H3/t21-,22-,23+,26-/m1/s1
• InChIKey: VULBXIRKHGVPFM-KWNHSTDBSA-N
• XLogP: 4.13
• TPSA: 65.99 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	563.15
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-(8-chloronaphthalen-1-yl)-4-[(1R,5S,6S)-6-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (CID 163222881) is 7-(8-chloronaphthalen-1-yl)-4-[(1R,5S,6S)-6-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

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

The canonical SMILES for 7-(8-chloronaphthalen-1-yl)-4-[(1R,5S,6S)-6-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is COC[C@H]1C[C@@H]2CN(c3nc(OC[C@@H]4CCCN4C)nc4c3CCN(c3cccc5cccc(Cl)c35)C4)C[C@H]1N2.

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

The InChIKey is VULBXIRKHGVPFM-KWNHSTDBSA-N. The full InChI is InChI=1S/C31H39ClN6O2/c1-36-12-5-8-23(36)19-40-31-34-27-17-37(28-10-4-7-20-6-3-9-25(32)29(20)28)13-11-24(27)30(35-31)38-15-22-14-21(18-39-2)26(16-38)33-22/h3-4,6-7,9-10,21-23,26,33H,5,8,11-19H2,1-2H3/t21-,22-,23+,26-/m1/s1.

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

7-(8-chloronaphthalen-1-yl)-4-[(1R,5S,6S)-6-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine has a molecular weight of 563.15 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-chloronaphthalen-1-yl)-4-[(1R,5S,6S)-6-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 163222881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).