tert-butyl (1R,5S,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C35H45ClN6O3 — CID 163223356

About tert-butyl (1R,5S,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 163223356) has the molecular formula C35H45ClN6O3 and a molecular weight of 633.24 g/mol. Its IUPAC name is tert-butyl (1R,5S,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,5S,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 163223356
• Molecular Formula: C35H45ClN6O3
• Molecular Weight: 633.24 g/mol
• Exact Mass: 632.32
• IUPAC Name: tert-butyl (1R,5S,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: C[C@@H]1C[C@@H]2CN(c3nc(OC[C@@H]4CCCN4C)nc4c3CCN(c3cccc5cccc(Cl)c35)C4)C[C@H]1N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C35H45ClN6O3/c1-22-17-25-18-41(20-30(22)42(25)34(43)45-35(2,3)4)32-26-14-16-40(29-13-7-10-23-9-6-12-27(36)31(23)29)19-28(26)37-33(38-32)44-21-24-11-8-15-39(24)5/h6-7,9-10,12-13,22,24-25,30H,8,11,14-21H2,1-5H3/t22-,24+,25-,30-/m1/s1
• InChIKey: JNJXACSXHIEFOE-NIVHOULJSA-N
• XLogP: 6.15
• TPSA: 74.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.24
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1R,5S,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 163223356) is tert-butyl (1R,5S,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1R,5S,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1R,5S,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is C[C@@H]1C[C@@H]2CN(c3nc(OC[C@@H]4CCCN4C)nc4c3CCN(c3cccc5cccc(Cl)c35)C4)C[C@H]1N2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (1R,5S,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is JNJXACSXHIEFOE-NIVHOULJSA-N. The full InChI is InChI=1S/C35H45ClN6O3/c1-22-17-25-18-41(20-30(22)42(25)34(43)45-35(2,3)4)32-26-14-16-40(29-13-7-10-23-9-6-12-27(36)31(23)29)19-28(26)37-33(38-32)44-21-24-11-8-15-39(24)5/h6-7,9-10,12-13,22,24-25,30H,8,11,14-21H2,1-5H3/t22-,24+,25-,30-/m1/s1.

What are the key properties of tert-butyl (1R,5S,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1R,5S,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 633.24 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,5S,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 163223356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).