N-[7-(6,7-dimethoxy-4'-methylspiro[2,4-dihydro-1H-naphthalene-3,2'-piperazine]-1'-yl)-4,4-diphenylheptyl]-3-(4-methoxyphenyl)propanamide

C45H57N3O4 — CID 19045667

About N-[7-(6,7-dimethoxy-4'-methylspiro[2,4-dihydro-1H-naphthalene-3,2'-piperazine]-1'-yl)-4,4-diphenylheptyl]-3-(4-methoxyphenyl)propanamide

N-[7-(6,7-dimethoxy-4'-methylspiro[2,4-dihydro-1H-naphthalene-3,2'-piperazine]-1'-yl)-4,4-diphenylheptyl]-3-(4-methoxyphenyl)propanamide (PubChem CID 19045667) has the molecular formula C45H57N3O4 and a molecular weight of 703.97 g/mol. Its IUPAC name is N-[7-(6,7-dimethoxy-4'-methylspiro[2,4-dihydro-1H-naphthalene-3,2'-piperazine]-1'-yl)-4,4-diphenylheptyl]-3-(4-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: N-[7-(6,7-dimethoxy-4'-methylspiro[2,4-dihydro-1H-naphthalene-3,2'-piperazine]-1'-yl)-4,4-diphenylheptyl]-3-(4-methoxyphenyl)propanamide
• PubChem CID: 19045667
• Molecular Formula: C45H57N3O4
• Molecular Weight: 703.97 g/mol
• Exact Mass: 703.43
• IUPAC Name: N-[7-(6,7-dimethoxy-4'-methylspiro[2,4-dihydro-1H-naphthalene-3,2'-piperazine]-1'-yl)-4,4-diphenylheptyl]-3-(4-methoxyphenyl)propanamide
• SMILES: COc1ccc(CCC(=O)NCCCC(CCCN2CCN(C)CC23CCc2cc(OC)c(OC)cc2C3)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C45H57N3O4/c1-47-29-30-48(44(34-47)26-23-36-31-41(51-3)42(52-4)32-37(36)33-44)28-12-25-45(38-13-7-5-8-14-38,39-15-9-6-10-16-39)24-11-27-46-43(49)22-19-35-17-20-40(50-2)21-18-35/h5-10,13-18,20-21,31-32H,11-12,19,22-30,33-34H2,1-4H3,(H,46,49)
• InChIKey: CODDTQPTIMKMGT-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 63.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.97
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-(6,7-dimethoxy-4'-methylspiro[2,4-dihydro-1H-naphthalene-3,2'-piperazine]-1'-yl)-4,4-diphenylheptyl]-3-(4-methoxyphenyl)propanamide?

The IUPAC name of N-[7-(6,7-dimethoxy-4'-methylspiro[2,4-dihydro-1H-naphthalene-3,2'-piperazine]-1'-yl)-4,4-diphenylheptyl]-3-(4-methoxyphenyl)propanamide (CID 19045667) is N-[7-(6,7-dimethoxy-4'-methylspiro[2,4-dihydro-1H-naphthalene-3,2'-piperazine]-1'-yl)-4,4-diphenylheptyl]-3-(4-methoxyphenyl)propanamide.

What is the SMILES notation for N-[7-(6,7-dimethoxy-4'-methylspiro[2,4-dihydro-1H-naphthalene-3,2'-piperazine]-1'-yl)-4,4-diphenylheptyl]-3-(4-methoxyphenyl)propanamide?

The canonical SMILES for N-[7-(6,7-dimethoxy-4'-methylspiro[2,4-dihydro-1H-naphthalene-3,2'-piperazine]-1'-yl)-4,4-diphenylheptyl]-3-(4-methoxyphenyl)propanamide is COc1ccc(CCC(=O)NCCCC(CCCN2CCN(C)CC23CCc2cc(OC)c(OC)cc2C3)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of N-[7-(6,7-dimethoxy-4'-methylspiro[2,4-dihydro-1H-naphthalene-3,2'-piperazine]-1'-yl)-4,4-diphenylheptyl]-3-(4-methoxyphenyl)propanamide?

The InChIKey is CODDTQPTIMKMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H57N3O4/c1-47-29-30-48(44(34-47)26-23-36-31-41(51-3)42(52-4)32-37(36)33-44)28-12-25-45(38-13-7-5-8-14-38,39-15-9-6-10-16-39)24-11-27-46-43(49)22-19-35-17-20-40(50-2)21-18-35/h5-10,13-18,20-21,31-32H,11-12,19,22-30,33-34H2,1-4H3,(H,46,49).

What are the key properties of N-[7-(6,7-dimethoxy-4'-methylspiro[2,4-dihydro-1H-naphthalene-3,2'-piperazine]-1'-yl)-4,4-diphenylheptyl]-3-(4-methoxyphenyl)propanamide?

N-[7-(6,7-dimethoxy-4'-methylspiro[2,4-dihydro-1H-naphthalene-3,2'-piperazine]-1'-yl)-4,4-diphenylheptyl]-3-(4-methoxyphenyl)propanamide has a molecular weight of 703.97 g/mol, XLogP of 7.48, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(6,7-dimethoxy-4'-methylspiro[2,4-dihydro-1H-naphthalene-3,2'-piperazine]-1'-yl)-4,4-diphenylheptyl]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 19045667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).