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

C29H36N6O3 — CID 170376523

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

(6R)-3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol (PubChem CID 170376523) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is (6R)-3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol.

Molecular Properties

• Compound Name: (6R)-3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol
• PubChem CID: 170376523
• Molecular Formula: C29H36N6O3
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.28
• IUPAC Name: (6R)-3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol
• SMILES: CN1CCC[C@H]1COc1nc2c(c(N3CC4C[C@@H](O)C(C3)N4)n1)CCN(c1cc(O)cc3ccccc13)C2
• InChI: InChI=1S/C29H36N6O3/c1-33-9-4-6-20(33)17-38-29-31-24-15-34(26-13-21(36)11-18-5-2-3-7-22(18)26)10-8-23(24)28(32-29)35-14-19-12-27(37)25(16-35)30-19/h2-3,5,7,11,13,19-20,25,27,30,36-37H,4,6,8-10,12,14-17H2,1H3/t19?,20-,25?,27+/m0/s1
• InChIKey: FOGWGCKVOSLLLC-WWJTZPBDSA-N
• XLogP: 2.28
• TPSA: 97.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (6R)-3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol (CID 170376523) is (6R)-3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol.

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

The canonical SMILES for (6R)-3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol is CN1CCC[C@H]1COc1nc2c(c(N3CC4C[C@@H](O)C(C3)N4)n1)CCN(c1cc(O)cc3ccccc13)C2.

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

The InChIKey is FOGWGCKVOSLLLC-WWJTZPBDSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-33-9-4-6-20(33)17-38-29-31-24-15-34(26-13-21(36)11-18-5-2-3-7-22(18)26)10-8-23(24)28(32-29)35-14-19-12-27(37)25(16-35)30-19/h2-3,5,7,11,13,19-20,25,27,30,36-37H,4,6,8-10,12,14-17H2,1H3/t19?,20-,25?,27+/m0/s1.

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

(6R)-3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol has a molecular weight of 516.65 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol is sourced from PubChem (CID 170376523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).