tert-butyl (1R,5S)-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-(cyanomethylidene)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C36H42ClN7O3 — CID 163223074

About tert-butyl (1R,5S)-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-(cyanomethylidene)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-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-(cyanomethylidene)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 163223074) has the molecular formula C36H42ClN7O3 and a molecular weight of 656.23 g/mol. Its IUPAC name is tert-butyl (1R,5S)-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-(cyanomethylidene)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,5S)-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-(cyanomethylidene)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 163223074
• Molecular Formula: C36H42ClN7O3
• Molecular Weight: 656.23 g/mol
• Exact Mass: 655.30
• IUPAC Name: tert-butyl (1R,5S)-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-(cyanomethylidene)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CN1CCC[C@H]1COc1nc2c(c(N3C[C@H]4CC(=CC#N)[C@@H](C3)N4C(=O)OC(C)(C)C)n1)CCN(c1cccc3cccc(Cl)c13)C2
• InChI: InChI=1S/C36H42ClN7O3/c1-36(2,3)47-35(45)44-26-18-24(13-15-38)31(44)21-43(19-26)33-27-14-17-42(30-12-6-9-23-8-5-11-28(37)32(23)30)20-29(27)39-34(40-33)46-22-25-10-7-16-41(25)4/h5-6,8-9,11-13,25-26,31H,7,10,14,16-22H2,1-4H3/t25-,26+,31+/m0/s1
• InChIKey: GNQOFYKANGIVCZ-ADRXYBOHSA-N
• XLogP: 5.97
• TPSA: 98.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.23
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-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-(cyanomethylidene)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1R,5S)-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-(cyanomethylidene)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 163223074) is tert-butyl (1R,5S)-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-(cyanomethylidene)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1R,5S)-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-(cyanomethylidene)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1R,5S)-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-(cyanomethylidene)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CN1CCC[C@H]1COc1nc2c(c(N3C[C@H]4CC(=CC#N)[C@@H](C3)N4C(=O)OC(C)(C)C)n1)CCN(c1cccc3cccc(Cl)c13)C2.

What is the InChIKey of tert-butyl (1R,5S)-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-(cyanomethylidene)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is GNQOFYKANGIVCZ-ADRXYBOHSA-N. The full InChI is InChI=1S/C36H42ClN7O3/c1-36(2,3)47-35(45)44-26-18-24(13-15-38)31(44)21-43(19-26)33-27-14-17-42(30-12-6-9-23-8-5-11-28(37)32(23)30)20-29(27)39-34(40-33)46-22-25-10-7-16-41(25)4/h5-6,8-9,11-13,25-26,31H,7,10,14,16-22H2,1-4H3/t25-,26+,31+/m0/s1.

What are the key properties of tert-butyl (1R,5S)-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-(cyanomethylidene)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1R,5S)-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-(cyanomethylidene)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 656.23 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,5S)-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-(cyanomethylidene)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 163223074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).