3-(4-methoxyphenyl)-N-[7-(7-methoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine]-1'-yl)-4,4-diphenylheptyl]propanamide

C44H54N2O3 — CID 19045654

IUPAC3-(4-methoxyphenyl)-N-[7-(7-methoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine]-1'-yl)-4,4-diphenylheptyl]propanamide
SMILESCOc1ccc(CCC(=O)NCCCC(CCCN2CCCCC23CCc2cc(OC)ccc2C3)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C44H54N2O3/c1-48-40-21-17-35(18-22-40)19-24-42(47)45-30-11-27-44(38-13-5-3-6-14-38,39-15-7-4-8-16-39)28-12-32-46-31-10-9-26-43(46)29-25-36-33-41(49-2)23-20-37(36)34-43/h3-8,13-18,20-23,33H,9-12,19,24-32,34H2,1-2H3,(H,45,47)
InChIKeyMGYZFAJDSJQQML-UHFFFAOYSA-N
MW658.93 g/mol
LogP8.71
Rot. Bonds15

About 3-(4-methoxyphenyl)-N-[7-(7-methoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine]-1'-yl)-4,4-diphenylheptyl]propanamide

3-(4-methoxyphenyl)-N-[7-(7-methoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine]-1'-yl)-4,4-diphenylheptyl]propanamide (PubChem CID 19045654) has the molecular formula C44H54N2O3 and a molecular weight of 658.93 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-[7-(7-methoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine]-1'-yl)-4,4-diphenylheptyl]propanamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-[7-(7-methoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine]-1'-yl)-4,4-diphenylheptyl]propanamide
PubChem CID19045654
Molecular FormulaC44H54N2O3
Molecular Weight658.93 g/mol
Exact Mass658.41
IUPAC Name3-(4-methoxyphenyl)-N-[7-(7-methoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine]-1'-yl)-4,4-diphenylheptyl]propanamide
SMILESCOc1ccc(CCC(=O)NCCCC(CCCN2CCCCC23CCc2cc(OC)ccc2C3)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C44H54N2O3/c1-48-40-21-17-35(18-22-40)19-24-42(47)45-30-11-27-44(38-13-5-3-6-14-38,39-15-7-4-8-16-39)28-12-32-46-31-10-9-26-43(46)29-25-36-33-41(49-2)23-20-37(36)34-43/h3-8,13-18,20-23,33H,9-12,19,24-32,34H2,1-2H3,(H,45,47)
InChIKeyMGYZFAJDSJQQML-UHFFFAOYSA-N
XLogP8.71
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.93
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
2-(3,4-dimethoxyphenyl)-N-[7-(6,7-dimethoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine]-1'-yl)-4,4-diphenylheptyl]acetamide;hydrochloride
CID 19045664
2-[4-(7-methoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine]-1'-yl)butyl]isoindole-1,3-dione
CID 67707255
N-[7-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;hydrochloride
CID 70204819
N-[7-(6-fluoro-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide
CID 56986292
N-[7-(7-acetyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)-4,4-diphenylheptyl]-3-(4-methoxyphenyl)propanamide
CID 70101009
3-(4-methoxyphenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]propanamide
CID 42224410
3-(4-methoxyphenyl)-N-[3-[4-[3-[3-(4-methoxyphenyl)propanoylamino]propyl]piperazin-1-yl]propyl]propanamide
CID 4085805
N-[3-[4-(azepan-1-yl)phenyl]propyl]-3-(4-methoxyphenyl)propanamide
CID 16889766
N-[7-[1-(3-aminopropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide
CID 57153493
3-phenyl-N-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]propanamide
CID 113101565
3-(4-methoxyphenyl)-N-[8-[3-(4-methoxyphenyl)propanoylamino]octyl]propanamide
CID 4661025

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-[7-(7-methoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine]-1'-yl)-4,4-diphenylheptyl]propanamide?
The IUPAC name of 3-(4-methoxyphenyl)-N-[7-(7-methoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine]-1'-yl)-4,4-diphenylheptyl]propanamide (CID 19045654) is 3-(4-methoxyphenyl)-N-[7-(7-methoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine]-1'-yl)-4,4-diphenylheptyl]propanamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-[7-(7-methoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine]-1'-yl)-4,4-diphenylheptyl]propanamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N-[7-(7-methoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine]-1'-yl)-4,4-diphenylheptyl]propanamide is COc1ccc(CCC(=O)NCCCC(CCCN2CCCCC23CCc2cc(OC)ccc2C3)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-[7-(7-methoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine]-1'-yl)-4,4-diphenylheptyl]propanamide?
The InChIKey is MGYZFAJDSJQQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N2O3/c1-48-40-21-17-35(18-22-40)19-24-42(47)45-30-11-27-44(38-13-5-3-6-14-38,39-15-7-4-8-16-39)28-12-32-46-31-10-9-26-43(46)29-25-36-33-41(49-2)23-20-37(36)34-43/h3-8,13-18,20-23,33H,9-12,19,24-32,34H2,1-2H3,(H,45,47).
What are the key properties of 3-(4-methoxyphenyl)-N-[7-(7-methoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine]-1'-yl)-4,4-diphenylheptyl]propanamide?
3-(4-methoxyphenyl)-N-[7-(7-methoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine]-1'-yl)-4,4-diphenylheptyl]propanamide has a molecular weight of 658.93 g/mol, XLogP of 8.71, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-[7-(7-methoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine]-1'-yl)-4,4-diphenylheptyl]propanamide is sourced from PubChem (CID 19045654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).