tert-butyl 3-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C32H40N4O6S — CID 166522475

About tert-butyl 3-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 166522475) has the molecular formula C32H40N4O6S and a molecular weight of 608.76 g/mol. Its IUPAC name is tert-butyl 3-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 166522475
• Molecular Formula: C32H40N4O6S
• Molecular Weight: 608.76 g/mol
• Exact Mass: 608.27
• IUPAC Name: tert-butyl 3-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COCOc1cc(C2CCc3c(nc(S(C)(=O)=O)nc3N3CC4CCC(C3)N4C(=O)OC(C)(C)C)C2)c2ccccc2c1
• InChI: InChI=1S/C32H40N4O6S/c1-32(2,3)42-31(37)36-22-11-12-23(36)18-35(17-22)29-26-13-10-21(15-28(26)33-30(34-29)43(5,38)39)27-16-24(41-19-40-4)14-20-8-6-7-9-25(20)27/h6-9,14,16,21-23H,10-13,15,17-19H2,1-5H3
• InChIKey: UCLLHSKXJUSEMH-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 111.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.76
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 3-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 166522475) is tert-butyl 3-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COCOc1cc(C2CCc3c(nc(S(C)(=O)=O)nc3N3CC4CCC(C3)N4C(=O)OC(C)(C)C)C2)c2ccccc2c1.

What is the InChIKey of tert-butyl 3-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is UCLLHSKXJUSEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O6S/c1-32(2,3)42-31(37)36-22-11-12-23(36)18-35(17-22)29-26-13-10-21(15-28(26)33-30(34-29)43(5,38)39)27-16-24(41-19-40-4)14-20-8-6-7-9-25(20)27/h6-9,14,16,21-23H,10-13,15,17-19H2,1-5H3.

What are the key properties of tert-butyl 3-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 608.76 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfonyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 166522475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).