N-[[4-[3-tert-butyl-5-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide

C44H55N7O6 — CID 58760592

About N-[[4-[3-tert-butyl-5-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide

N-[[4-[3-tert-butyl-5-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide (PubChem CID 58760592) has the molecular formula C44H55N7O6 and a molecular weight of 777.97 g/mol. Its IUPAC name is N-[[4-[3-tert-butyl-5-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[3-tert-butyl-5-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide
• PubChem CID: 58760592
• Molecular Formula: C44H55N7O6
• Molecular Weight: 777.97 g/mol
• Exact Mass: 777.42
• IUPAC Name: N-[[4-[3-tert-butyl-5-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide
• SMILES: CN1C(=O)C2(C)CC(C)(C(=O)NCc3ccc(-n4nc(C(C)(C)C)cc4NC(=O)Nc4ccc(OCCN5CCOCC5)c5ccccc45)cc3)CC(C)(C2)C1=O
• InChI: InChI=1S/C44H55N7O6/c1-41(2,3)35-24-36(47-40(55)46-33-16-17-34(32-11-9-8-10-31(32)33)57-23-20-50-18-21-56-22-19-50)51(48-35)30-14-12-29(13-15-30)25-45-37(52)42(4)26-43(5)28-44(6,27-42)39(54)49(7)38(43)53/h8-17,24H,18-23,25-28H2,1-7H3,(H,45,52)(H2,46,47,55)
• InChIKey: VKMCMCWZJGFJGC-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 147.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.97
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-tert-butyl-5-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide?

The IUPAC name of N-[[4-[3-tert-butyl-5-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide (CID 58760592) is N-[[4-[3-tert-butyl-5-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide.

What is the SMILES notation for N-[[4-[3-tert-butyl-5-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide?

The canonical SMILES for N-[[4-[3-tert-butyl-5-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide is CN1C(=O)C2(C)CC(C)(C(=O)NCc3ccc(-n4nc(C(C)(C)C)cc4NC(=O)Nc4ccc(OCCN5CCOCC5)c5ccccc45)cc3)CC(C)(C2)C1=O.

What is the InChIKey of N-[[4-[3-tert-butyl-5-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide?

The InChIKey is VKMCMCWZJGFJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55N7O6/c1-41(2,3)35-24-36(47-40(55)46-33-16-17-34(32-11-9-8-10-31(32)33)57-23-20-50-18-21-56-22-19-50)51(48-35)30-14-12-29(13-15-30)25-45-37(52)42(4)26-43(5)28-44(6,27-42)39(54)49(7)38(43)53/h8-17,24H,18-23,25-28H2,1-7H3,(H,45,52)(H2,46,47,55).

What are the key properties of N-[[4-[3-tert-butyl-5-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide?

N-[[4-[3-tert-butyl-5-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide has a molecular weight of 777.97 g/mol, XLogP of 6.50, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-tert-butyl-5-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide is sourced from PubChem (CID 58760592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).