tert-butyl (1R,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-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C34H43ClN6O4 — CID 170514836

About tert-butyl (1R,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-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,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-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 170514836) has the molecular formula C34H43ClN6O4 and a molecular weight of 635.21 g/mol. Its IUPAC name is tert-butyl (1R,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-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,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-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 170514836
• Molecular Formula: C34H43ClN6O4
• Molecular Weight: 635.21 g/mol
• Exact Mass: 634.30
• IUPAC Name: tert-butyl (1R,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-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CN1CCC[C@H]1COc1nc2c(c(N3CC4[C@H](O)C[C@H](C3)N4C(=O)OC(C)(C)C)n1)CCN(c1cccc3cccc(Cl)c13)C2
• InChI: InChI=1S/C34H43ClN6O4/c1-34(2,3)45-33(43)41-23-16-29(42)28(41)19-40(17-23)31-24-13-15-39(27-12-6-9-21-8-5-11-25(35)30(21)27)18-26(24)36-32(37-31)44-20-22-10-7-14-38(22)4/h5-6,8-9,11-12,22-23,28-29,42H,7,10,13-20H2,1-4H3/t22-,23+,28?,29+/m0/s1
• InChIKey: IVCYSJVKTAGYAV-GUHSVGKLSA-N
• XLogP: 4.88
• TPSA: 94.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.21
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,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-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1R,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-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 170514836) is tert-butyl (1R,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-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1R,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-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1R,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-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CN1CCC[C@H]1COc1nc2c(c(N3CC4[C@H](O)C[C@H](C3)N4C(=O)OC(C)(C)C)n1)CCN(c1cccc3cccc(Cl)c13)C2.

What is the InChIKey of tert-butyl (1R,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-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is IVCYSJVKTAGYAV-GUHSVGKLSA-N. The full InChI is InChI=1S/C34H43ClN6O4/c1-34(2,3)45-33(43)41-23-16-29(42)28(41)19-40(17-23)31-24-13-15-39(27-12-6-9-21-8-5-11-25(35)30(21)27)18-26(24)36-32(37-31)44-20-22-10-7-14-38(22)4/h5-6,8-9,11-12,22-23,28-29,42H,7,10,13-20H2,1-4H3/t22-,23+,28?,29+/m0/s1.

What are the key properties of tert-butyl (1R,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-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1R,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-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 635.21 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,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-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 170514836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).