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

C29H32N6O3 — CID 170362408

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

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrido[3,2-d]pyrimidin-6-one (PubChem CID 170362408) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrido[3,2-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrido[3,2-d]pyrimidin-6-one
• PubChem CID: 170362408
• Molecular Formula: C29H32N6O3
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.25
• IUPAC Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrido[3,2-d]pyrimidin-6-one
• SMILES: CN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3)c2[nH]c(=O)c(-c3cc(O)cc4ccccc34)cc2n1
• InChI: InChI=1S/C29H32N6O3/c1-34-10-4-6-20(34)16-38-29-31-25-13-24(23-12-21(36)11-17-5-2-3-7-22(17)23)28(37)32-26(25)27(33-29)35-14-18-8-9-19(15-35)30-18/h2-3,5,7,11-13,18-20,30,36H,4,6,8-10,14-16H2,1H3,(H,32,37)/t18?,19?,20-/m0/s1
• InChIKey: HIRKVNQUZYKXGA-MHJFOBGBSA-N
• XLogP: 3.26
• TPSA: 106.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrido[3,2-d]pyrimidin-6-one (CID 170362408) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrido[3,2-d]pyrimidin-6-one.

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

The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrido[3,2-d]pyrimidin-6-one is CN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3)c2[nH]c(=O)c(-c3cc(O)cc4ccccc34)cc2n1.

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

The InChIKey is HIRKVNQUZYKXGA-MHJFOBGBSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-34-10-4-6-20(34)16-38-29-31-25-13-24(23-12-21(36)11-17-5-2-3-7-22(17)23)28(37)32-26(25)27(33-29)35-14-18-8-9-19(15-35)30-18/h2-3,5,7,11-13,18-20,30,36H,4,6,8-10,14-16H2,1H3,(H,32,37)/t18?,19?,20-/m0/s1.

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

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrido[3,2-d]pyrimidin-6-one has a molecular weight of 512.61 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrido[3,2-d]pyrimidin-6-one is sourced from PubChem (CID 170362408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).