N-[[4-[3-tert-butyl-5-[[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-4,6,8-trimethyl-7,9-dioxo-8-azatricyclo[4.3.1.01,3]decane-4-carboxamide

C45H49N7O5 — CID 149062372

About N-[[4-[3-tert-butyl-5-[[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-4,6,8-trimethyl-7,9-dioxo-8-azatricyclo[4.3.1.01,3]decane-4-carboxamide

N-[[4-[3-tert-butyl-5-[[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-4,6,8-trimethyl-7,9-dioxo-8-azatricyclo[4.3.1.01,3]decane-4-carboxamide (PubChem CID 149062372) has the molecular formula C45H49N7O5 and a molecular weight of 767.93 g/mol. Its IUPAC name is N-[[4-[3-tert-butyl-5-[[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-4,6,8-trimethyl-7,9-dioxo-8-azatricyclo[4.3.1.01,3]decane-4-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[3-tert-butyl-5-[[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-4,6,8-trimethyl-7,9-dioxo-8-azatricyclo[4.3.1.01,3]decane-4-carboxamide
• PubChem CID: 149062372
• Molecular Formula: C45H49N7O5
• Molecular Weight: 767.93 g/mol
• Exact Mass: 767.38
• IUPAC Name: N-[[4-[3-tert-butyl-5-[[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-4,6,8-trimethyl-7,9-dioxo-8-azatricyclo[4.3.1.01,3]decane-4-carboxamide
• SMILES: CN1C(=O)C2(C)CC(C)(C(=O)NCc3ccc(-n4nc(C(C)(C)C)cc4NC(=O)Nc4ccc(OCCc5cccnc5)c5ccccc45)cc3)C3CC3(C2)C1=O
• InChI: InChI=1S/C45H49N7O5/c1-42(2,3)36-22-37(49-41(56)48-33-17-18-34(32-12-8-7-11-31(32)33)57-21-19-28-10-9-20-46-24-28)52(50-36)30-15-13-29(14-16-30)25-47-38(53)44(5)26-43(4)27-45(23-35(44)45)40(55)51(6)39(43)54/h7-18,20,22,24,35H,19,21,23,25-27H2,1-6H3,(H,47,53)(H2,48,49,56)
• InChIKey: QMCKUIIBQXUJLC-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 147.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.93
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-pyridin-3-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-4,6,8-trimethyl-7,9-dioxo-8-azatricyclo[4.3.1.01,3]decane-4-carboxamide?

The IUPAC name of N-[[4-[3-tert-butyl-5-[[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-4,6,8-trimethyl-7,9-dioxo-8-azatricyclo[4.3.1.01,3]decane-4-carboxamide (CID 149062372) is N-[[4-[3-tert-butyl-5-[[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-4,6,8-trimethyl-7,9-dioxo-8-azatricyclo[4.3.1.01,3]decane-4-carboxamide.

What is the SMILES notation for N-[[4-[3-tert-butyl-5-[[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-4,6,8-trimethyl-7,9-dioxo-8-azatricyclo[4.3.1.01,3]decane-4-carboxamide?

The canonical SMILES for N-[[4-[3-tert-butyl-5-[[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-4,6,8-trimethyl-7,9-dioxo-8-azatricyclo[4.3.1.01,3]decane-4-carboxamide is CN1C(=O)C2(C)CC(C)(C(=O)NCc3ccc(-n4nc(C(C)(C)C)cc4NC(=O)Nc4ccc(OCCc5cccnc5)c5ccccc45)cc3)C3CC3(C2)C1=O.

What is the InChIKey of N-[[4-[3-tert-butyl-5-[[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-4,6,8-trimethyl-7,9-dioxo-8-azatricyclo[4.3.1.01,3]decane-4-carboxamide?

The InChIKey is QMCKUIIBQXUJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49N7O5/c1-42(2,3)36-22-37(49-41(56)48-33-17-18-34(32-12-8-7-11-31(32)33)57-21-19-28-10-9-20-46-24-28)52(50-36)30-15-13-29(14-16-30)25-47-38(53)44(5)26-43(4)27-45(23-35(44)45)40(55)51(6)39(43)54/h7-18,20,22,24,35H,19,21,23,25-27H2,1-6H3,(H,47,53)(H2,48,49,56).

What are the key properties of N-[[4-[3-tert-butyl-5-[[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-4,6,8-trimethyl-7,9-dioxo-8-azatricyclo[4.3.1.01,3]decane-4-carboxamide?

N-[[4-[3-tert-butyl-5-[[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-4,6,8-trimethyl-7,9-dioxo-8-azatricyclo[4.3.1.01,3]decane-4-carboxamide has a molecular weight of 767.93 g/mol, XLogP of 7.41, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-tert-butyl-5-[[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-4,6,8-trimethyl-7,9-dioxo-8-azatricyclo[4.3.1.01,3]decane-4-carboxamide is sourced from PubChem (CID 149062372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).