2-(3,4-dimethoxyphenyl)-N-[7-(6,7-dimethoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine]-1'-yl)-4,4-diphenylheptyl]acetamide;hydrochloride

C45H57ClN2O5 — CID 19045664

IUPAC2-(3,4-dimethoxyphenyl)-N-[7-(6,7-dimethoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine]-1'-yl)-4,4-diphenylheptyl]acetamide;hydrochloride
SMILESCOc1ccc(CC(=O)NCCCC(CCCN2CCCCC23CCc2cc(OC)c(OC)cc2C3)(c2ccccc2)c2ccccc2)cc1OC.Cl
InChIInChI=1S/C45H56N2O5.ClH/c1-49-39-20-19-34(29-40(39)50-2)30-43(48)46-26-13-23-45(37-15-7-5-8-16-37,38-17-9-6-10-18-38)24-14-28-47-27-12-11-22-44(47)25-21-35-31-41(51-3)42(52-4)32-36(35)33-44;/h5-10,15-20,29,31-32H,11-14,21-28,30,33H2,1-4H3,(H,46,48);1H
InChIKeyMBZFECLRQPNULW-UHFFFAOYSA-N
MW741.41 g/mol
LogP8.76
Rot. Bonds16

About 2-(3,4-dimethoxyphenyl)-N-[7-(6,7-dimethoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine]-1'-yl)-4,4-diphenylheptyl]acetamide;hydrochloride

2-(3,4-dimethoxyphenyl)-N-[7-(6,7-dimethoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine]-1'-yl)-4,4-diphenylheptyl]acetamide;hydrochloride (PubChem CID 19045664) has the molecular formula C45H57ClN2O5 and a molecular weight of 741.41 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[7-(6,7-dimethoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine]-1'-yl)-4,4-diphenylheptyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[7-(6,7-dimethoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine]-1'-yl)-4,4-diphenylheptyl]acetamide;hydrochloride
PubChem CID19045664
Molecular FormulaC45H57ClN2O5
Molecular Weight741.41 g/mol
Exact Mass740.40
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[7-(6,7-dimethoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine]-1'-yl)-4,4-diphenylheptyl]acetamide;hydrochloride
SMILESCOc1ccc(CC(=O)NCCCC(CCCN2CCCCC23CCc2cc(OC)c(OC)cc2C3)(c2ccccc2)c2ccccc2)cc1OC.Cl
InChIInChI=1S/C45H56N2O5.ClH/c1-49-39-20-19-34(29-40(39)50-2)30-43(48)46-26-13-23-45(37-15-7-5-8-16-37,38-17-9-6-10-18-38)24-14-28-47-27-12-11-22-44(47)25-21-35-31-41(51-3)42(52-4)32-36(35)33-44;/h5-10,15-20,29,31-32H,11-14,21-28,30,33H2,1-4H3,(H,46,48);1H
InChIKeyMBZFECLRQPNULW-UHFFFAOYSA-N
XLogP8.76
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.41
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[7-(6,7-dimethoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine]-1'-yl)-4,4-diphenylheptyl]acetamide;hydrochloride?
The IUPAC name of 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) is 2-(3,4-dimethoxyphenyl)-N-[7-(6,7-dimethoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine]-1'-yl)-4,4-diphenylheptyl]acetamide;hydrochloride.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[7-(6,7-dimethoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine]-1'-yl)-4,4-diphenylheptyl]acetamide;hydrochloride?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[7-(6,7-dimethoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine]-1'-yl)-4,4-diphenylheptyl]acetamide;hydrochloride is COc1ccc(CC(=O)NCCCC(CCCN2CCCCC23CCc2cc(OC)c(OC)cc2C3)(c2ccccc2)c2ccccc2)cc1OC.Cl.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[7-(6,7-dimethoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine]-1'-yl)-4,4-diphenylheptyl]acetamide;hydrochloride?
The InChIKey is MBZFECLRQPNULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56N2O5.ClH/c1-49-39-20-19-34(29-40(39)50-2)30-43(48)46-26-13-23-45(37-15-7-5-8-16-37,38-17-9-6-10-18-38)24-14-28-47-27-12-11-22-44(47)25-21-35-31-41(51-3)42(52-4)32-36(35)33-44;/h5-10,15-20,29,31-32H,11-14,21-28,30,33H2,1-4H3,(H,46,48);1H.
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[7-(6,7-dimethoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine]-1'-yl)-4,4-diphenylheptyl]acetamide;hydrochloride?
2-(3,4-dimethoxyphenyl)-N-[7-(6,7-dimethoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine]-1'-yl)-4,4-diphenylheptyl]acetamide;hydrochloride has a molecular weight of 741.41 g/mol, XLogP of 8.76, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[7-(6,7-dimethoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine]-1'-yl)-4,4-diphenylheptyl]acetamide;hydrochloride is sourced from PubChem (CID 19045664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).