tert-butyl (1S,5R,6S)-6-(hydroxymethyl)-3-[7-[3-(methoxymethoxy)naphthalen-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]octane-8-carboxylate

C37H50N6O6 — CID 163223454

About tert-butyl (1S,5R,6S)-6-(hydroxymethyl)-3-[7-[3-(methoxymethoxy)naphthalen-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]octane-8-carboxylate

tert-butyl (1S,5R,6S)-6-(hydroxymethyl)-3-[7-[3-(methoxymethoxy)naphthalen-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]octane-8-carboxylate (PubChem CID 163223454) has the molecular formula C37H50N6O6 and a molecular weight of 674.84 g/mol. Its IUPAC name is tert-butyl (1S,5R,6S)-6-(hydroxymethyl)-3-[7-[3-(methoxymethoxy)naphthalen-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]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,5R,6S)-6-(hydroxymethyl)-3-[7-[3-(methoxymethoxy)naphthalen-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]octane-8-carboxylate
• PubChem CID: 163223454
• Molecular Formula: C37H50N6O6
• Molecular Weight: 674.84 g/mol
• Exact Mass: 674.38
• IUPAC Name: tert-butyl (1S,5R,6S)-6-(hydroxymethyl)-3-[7-[3-(methoxymethoxy)naphthalen-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]octane-8-carboxylate
• SMILES: COCOc1cc(N2CCc3c(nc(OC[C@@H]4CCCN4C)nc3N3C[C@@H]4C[C@H](CO)[C@H](C3)N4C(=O)OC(C)(C)C)C2)c2ccccc2c1
• InChI: InChI=1S/C37H50N6O6/c1-37(2,3)49-36(45)43-27-15-25(21-44)33(43)20-42(18-27)34-30-12-14-41(19-31(30)38-35(39-34)47-22-26-10-8-13-40(26)4)32-17-28(48-23-46-5)16-24-9-6-7-11-29(24)32/h6-7,9,11,16-17,25-27,33,44H,8,10,12-15,18-23H2,1-5H3/t25-,26+,27+,33+/m1/s1
• InChIKey: KGODEDUQOKXFSV-XJVVAVADSA-N
• XLogP: 4.45
• TPSA: 112.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.84
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R,6S)-6-(hydroxymethyl)-3-[7-[3-(methoxymethoxy)naphthalen-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]octane-8-carboxylate?

The IUPAC name of tert-butyl (1S,5R,6S)-6-(hydroxymethyl)-3-[7-[3-(methoxymethoxy)naphthalen-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]octane-8-carboxylate (CID 163223454) is tert-butyl (1S,5R,6S)-6-(hydroxymethyl)-3-[7-[3-(methoxymethoxy)naphthalen-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]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1S,5R,6S)-6-(hydroxymethyl)-3-[7-[3-(methoxymethoxy)naphthalen-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]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1S,5R,6S)-6-(hydroxymethyl)-3-[7-[3-(methoxymethoxy)naphthalen-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]octane-8-carboxylate is COCOc1cc(N2CCc3c(nc(OC[C@@H]4CCCN4C)nc3N3C[C@@H]4C[C@H](CO)[C@H](C3)N4C(=O)OC(C)(C)C)C2)c2ccccc2c1.

What is the InChIKey of tert-butyl (1S,5R,6S)-6-(hydroxymethyl)-3-[7-[3-(methoxymethoxy)naphthalen-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]octane-8-carboxylate?

The InChIKey is KGODEDUQOKXFSV-XJVVAVADSA-N. The full InChI is InChI=1S/C37H50N6O6/c1-37(2,3)49-36(45)43-27-15-25(21-44)33(43)20-42(18-27)34-30-12-14-41(19-31(30)38-35(39-34)47-22-26-10-8-13-40(26)4)32-17-28(48-23-46-5)16-24-9-6-7-11-29(24)32/h6-7,9,11,16-17,25-27,33,44H,8,10,12-15,18-23H2,1-5H3/t25-,26+,27+,33+/m1/s1.

What are the key properties of tert-butyl (1S,5R,6S)-6-(hydroxymethyl)-3-[7-[3-(methoxymethoxy)naphthalen-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]octane-8-carboxylate?

tert-butyl (1S,5R,6S)-6-(hydroxymethyl)-3-[7-[3-(methoxymethoxy)naphthalen-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]octane-8-carboxylate has a molecular weight of 674.84 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,5R,6S)-6-(hydroxymethyl)-3-[7-[3-(methoxymethoxy)naphthalen-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]octane-8-carboxylate is sourced from PubChem (CID 163223454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).