tert-butyl N-[1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)butan-2-yl]carbamate

C32H49N6O5+ — CID 69107412

About tert-butyl N-[1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)butan-2-yl]carbamate

tert-butyl N-[1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)butan-2-yl]carbamate (PubChem CID 69107412) has the molecular formula C32H49N6O5+ and a molecular weight of 597.78 g/mol. Its IUPAC name is tert-butyl N-[1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)butan-2-yl]carbamate
• PubChem CID: 69107412
• Molecular Formula: C32H49N6O5+
• Molecular Weight: 597.78 g/mol
• Exact Mass: 597.38
• IUPAC Name: tert-butyl N-[1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)butan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)[N+]1(C2CCNCC2)CCCCC1
• InChI: InChI=1S/C32H48N6O5/c1-32(2,3)43-31(42)35-27(29(40)38(19-7-4-8-20-38)25-11-15-33-16-12-25)21-28(39)36-17-13-24(14-18-36)37-22-23-9-5-6-10-26(23)34-30(37)41/h5-6,9-10,24-25,27,33H,4,7-8,11-22H2,1-3H3,(H-,34,35,41,42)/p+1
• InChIKey: BNNBKOOTEYHVEE-UHFFFAOYSA-O
• XLogP: 3.59
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.78
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)butan-2-yl]carbamate (CID 69107412) is tert-butyl N-[1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)butan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)butan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)butan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)[N+]1(C2CCNCC2)CCCCC1.

What is the InChIKey of tert-butyl N-[1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)butan-2-yl]carbamate?

The InChIKey is BNNBKOOTEYHVEE-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H48N6O5/c1-32(2,3)43-31(42)35-27(29(40)38(19-7-4-8-20-38)25-11-15-33-16-12-25)21-28(39)36-17-13-24(14-18-36)37-22-23-9-5-6-10-26(23)34-30(37)41/h5-6,9-10,24-25,27,33H,4,7-8,11-22H2,1-3H3,(H-,34,35,41,42)/p+1.

What are the key properties of tert-butyl N-[1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)butan-2-yl]carbamate?

tert-butyl N-[1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)butan-2-yl]carbamate has a molecular weight of 597.78 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(1-piperidin-4-ylpiperidin-1-ium-1-yl)butan-2-yl]carbamate is sourced from PubChem (CID 69107412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).