(3S)-2-[3-(4-ethoxy-3-phenoxyphenoxy)benzoyl]-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C42H42N2O5 — CID 91299328

IUPAC(3S)-2-[3-(4-ethoxy-3-phenoxyphenoxy)benzoyl]-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cccc(Oc3ccc(OCC)c(Oc4ccccc4)c3)c2)cc1
InChIInChI=1S/C42H42N2O5/c1-3-5-7-13-30-20-22-34(23-21-30)43-41(45)38-27-31-14-10-11-15-33(31)29-44(38)42(46)32-16-12-19-36(26-32)48-37-24-25-39(47-4-2)40(28-37)49-35-17-8-6-9-18-35/h6,8-12,14-26,28,38H,3-5,7,13,27,29H2,1-2H3,(H,43,45)/t38-/m0/s1
InChIKeyAKGWEVGPEPBFHU-LHEWISCISA-N
MW654.81 g/mol
LogP9.61
Rot. Bonds13

About (3S)-2-[3-(4-ethoxy-3-phenoxyphenoxy)benzoyl]-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[3-(4-ethoxy-3-phenoxyphenoxy)benzoyl]-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 91299328) has the molecular formula C42H42N2O5 and a molecular weight of 654.81 g/mol. Its IUPAC name is (3S)-2-[3-(4-ethoxy-3-phenoxyphenoxy)benzoyl]-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[3-(4-ethoxy-3-phenoxyphenoxy)benzoyl]-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID91299328
Molecular FormulaC42H42N2O5
Molecular Weight654.81 g/mol
Exact Mass654.31
IUPAC Name(3S)-2-[3-(4-ethoxy-3-phenoxyphenoxy)benzoyl]-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cccc(Oc3ccc(OCC)c(Oc4ccccc4)c3)c2)cc1
InChIInChI=1S/C42H42N2O5/c1-3-5-7-13-30-20-22-34(23-21-30)43-41(45)38-27-31-14-10-11-15-33(31)29-44(38)42(46)32-16-12-19-36(26-32)48-37-24-25-39(47-4-2)40(28-37)49-35-17-8-6-9-18-35/h6,8-12,14-26,28,38H,3-5,7,13,27,29H2,1-2H3,(H,43,45)/t38-/m0/s1
InChIKeyAKGWEVGPEPBFHU-LHEWISCISA-N
XLogP9.61
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.81
LogP ≤ 59.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3S)-2-[3-(4-ethoxy-3-phenoxyphenoxy)benzoyl]-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[3-(4-ethoxy-3-phenoxyphenoxy)benzoyl]-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 91299328) is (3S)-2-[3-(4-ethoxy-3-phenoxyphenoxy)benzoyl]-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[3-(4-ethoxy-3-phenoxyphenoxy)benzoyl]-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[3-(4-ethoxy-3-phenoxyphenoxy)benzoyl]-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cccc(Oc3ccc(OCC)c(Oc4ccccc4)c3)c2)cc1.
What is the InChIKey of (3S)-2-[3-(4-ethoxy-3-phenoxyphenoxy)benzoyl]-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is AKGWEVGPEPBFHU-LHEWISCISA-N. The full InChI is InChI=1S/C42H42N2O5/c1-3-5-7-13-30-20-22-34(23-21-30)43-41(45)38-27-31-14-10-11-15-33(31)29-44(38)42(46)32-16-12-19-36(26-32)48-37-24-25-39(47-4-2)40(28-37)49-35-17-8-6-9-18-35/h6,8-12,14-26,28,38H,3-5,7,13,27,29H2,1-2H3,(H,43,45)/t38-/m0/s1.
What are the key properties of (3S)-2-[3-(4-ethoxy-3-phenoxyphenoxy)benzoyl]-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[3-(4-ethoxy-3-phenoxyphenoxy)benzoyl]-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 654.81 g/mol, XLogP of 9.61, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[3-(4-ethoxy-3-phenoxyphenoxy)benzoyl]-N-(4-pentylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 91299328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).