tert-butyl N-methylcarbamate;ethane;3-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]-3,9-diazaspiro[5.5]undecane

C48H65N3O3 — CID 164923137

About tert-butyl N-methylcarbamate;ethane;3-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]-3,9-diazaspiro[5.5]undecane

tert-butyl N-methylcarbamate;ethane;3-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]-3,9-diazaspiro[5.5]undecane (PubChem CID 164923137) has the molecular formula C48H65N3O3 and a molecular weight of 732.07 g/mol. Its IUPAC name is tert-butyl N-methylcarbamate;ethane;3-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]-3,9-diazaspiro[5.5]undecane.

Molecular Properties

• Compound Name: tert-butyl N-methylcarbamate;ethane;3-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]-3,9-diazaspiro[5.5]undecane
• PubChem CID: 164923137
• Molecular Formula: C48H65N3O3
• Molecular Weight: 732.07 g/mol
• Exact Mass: 731.50
• IUPAC Name: tert-butyl N-methylcarbamate;ethane;3-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]-3,9-diazaspiro[5.5]undecane
• SMILES: CC.CC.CNC(=O)OC(C)(C)C.c1ccc(COc2ccc3c(c2)CCC(c2ccccc2)=C3c2ccc(N3CCC4(CCNCC4)CC3)cc2)cc1
• InChI: InChI=1S/C38H40N2O.C6H13NO2.2C2H6/c1-3-7-29(8-4-1)28-41-34-16-18-36-32(27-34)13-17-35(30-9-5-2-6-10-30)37(36)31-11-14-33(15-12-31)40-25-21-38(22-26-40)19-23-39-24-20-38;1-6(2,3)9-5(8)7-4;2*1-2/h1-12,14-16,18,27,39H,13,17,19-26,28H2;1-4H3,(H,7,8);2*1-2H3
• InChIKey: QZEYADGIBZVQIR-UHFFFAOYSA-N
• XLogP: 11.33
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.07
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methylcarbamate;ethane;3-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]-3,9-diazaspiro[5.5]undecane?

The IUPAC name of tert-butyl N-methylcarbamate;ethane;3-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]-3,9-diazaspiro[5.5]undecane (CID 164923137) is tert-butyl N-methylcarbamate;ethane;3-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]-3,9-diazaspiro[5.5]undecane.

What is the SMILES notation for tert-butyl N-methylcarbamate;ethane;3-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]-3,9-diazaspiro[5.5]undecane?

The canonical SMILES for tert-butyl N-methylcarbamate;ethane;3-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]-3,9-diazaspiro[5.5]undecane is CC.CC.CNC(=O)OC(C)(C)C.c1ccc(COc2ccc3c(c2)CCC(c2ccccc2)=C3c2ccc(N3CCC4(CCNCC4)CC3)cc2)cc1.

What is the InChIKey of tert-butyl N-methylcarbamate;ethane;3-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]-3,9-diazaspiro[5.5]undecane?

The InChIKey is QZEYADGIBZVQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O.C6H13NO2.2C2H6/c1-3-7-29(8-4-1)28-41-34-16-18-36-32(27-34)13-17-35(30-9-5-2-6-10-30)37(36)31-11-14-33(15-12-31)40-25-21-38(22-26-40)19-23-39-24-20-38;1-6(2,3)9-5(8)7-4;2*1-2/h1-12,14-16,18,27,39H,13,17,19-26,28H2;1-4H3,(H,7,8);2*1-2H3.

What are the key properties of tert-butyl N-methylcarbamate;ethane;3-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]-3,9-diazaspiro[5.5]undecane?

tert-butyl N-methylcarbamate;ethane;3-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]-3,9-diazaspiro[5.5]undecane has a molecular weight of 732.07 g/mol, XLogP of 11.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methylcarbamate;ethane;3-[4-(2-phenyl-6-phenylmethoxy-3,4-dihydronaphthalen-1-yl)phenyl]-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 164923137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).