(1-cyclohexa-1,5-dien-1-yl-7-phenylheptan-4-yl) (3S)-2-[2-[4-[4-[2-(3-acetyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]phenoxy]phenyl]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethane

C58H60N2O8 — CID 142043527

IUPAC(1-cyclohexa-1,5-dien-1-yl-7-phenylheptan-4-yl) (3S)-2-[2-[4-[4-[2-(3-acetyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]phenoxy]phenyl]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethane
SMILESCC.CC(=O)C1Cc2ccccc2CN1C(=O)C(=O)c1ccc(Oc2ccc(C(=O)C(=O)N3Cc4ccccc4C[C@H]3C(=O)OC(CCCC3=CCCC=C3)CCCc3ccccc3)cc2)cc1
InChIInChI=1S/C56H54N2O8.C2H6/c1-38(59)50-34-43-20-8-10-22-45(43)36-57(50)54(62)52(60)41-26-30-48(31-27-41)65-49-32-28-42(29-33-49)53(61)55(63)58-37-46-23-11-9-21-44(46)35-51(58)56(64)66-47(24-12-18-39-14-4-2-5-15-39)25-13-19-40-16-6-3-7-17-40;1-2/h2,4-6,8-11,14-17,20-23,26-33,47,50-51H,3,7,12-13,18-19,24-25,34-37H2,1H3;1-2H3/t47?,50?,51-;/m0./s1
InChIKeyQDOPIHYAHBGMMQ-JNCAJMTQSA-N
MW913.12 g/mol
LogP10.75
Rot. Bonds17

About (1-cyclohexa-1,5-dien-1-yl-7-phenylheptan-4-yl) (3S)-2-[2-[4-[4-[2-(3-acetyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]phenoxy]phenyl]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethane

(1-cyclohexa-1,5-dien-1-yl-7-phenylheptan-4-yl) (3S)-2-[2-[4-[4-[2-(3-acetyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]phenoxy]phenyl]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethane (PubChem CID 142043527) has the molecular formula C58H60N2O8 and a molecular weight of 913.12 g/mol. Its IUPAC name is (1-cyclohexa-1,5-dien-1-yl-7-phenylheptan-4-yl) (3S)-2-[2-[4-[4-[2-(3-acetyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]phenoxy]phenyl]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethane.

Molecular Properties

Compound Name(1-cyclohexa-1,5-dien-1-yl-7-phenylheptan-4-yl) (3S)-2-[2-[4-[4-[2-(3-acetyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]phenoxy]phenyl]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethane
PubChem CID142043527
Molecular FormulaC58H60N2O8
Molecular Weight913.12 g/mol
Exact Mass912.43
IUPAC Name(1-cyclohexa-1,5-dien-1-yl-7-phenylheptan-4-yl) (3S)-2-[2-[4-[4-[2-(3-acetyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]phenoxy]phenyl]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethane
SMILESCC.CC(=O)C1Cc2ccccc2CN1C(=O)C(=O)c1ccc(Oc2ccc(C(=O)C(=O)N3Cc4ccccc4C[C@H]3C(=O)OC(CCCC3=CCCC=C3)CCCc3ccccc3)cc2)cc1
InChIInChI=1S/C56H54N2O8.C2H6/c1-38(59)50-34-43-20-8-10-22-45(43)36-57(50)54(62)52(60)41-26-30-48(31-27-41)65-49-32-28-42(29-33-49)53(61)55(63)58-37-46-23-11-9-21-44(46)35-51(58)56(64)66-47(24-12-18-39-14-4-2-5-15-39)25-13-19-40-16-6-3-7-17-40;1-2/h2,4-6,8-11,14-17,20-23,26-33,47,50-51H,3,7,12-13,18-19,24-25,34-37H2,1H3;1-2H3/t47?,50?,51-;/m0./s1
InChIKeyQDOPIHYAHBGMMQ-JNCAJMTQSA-N
XLogP10.75
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.12
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1-cyclohexa-1,5-dien-1-yl-7-phenylheptan-4-yl) (3S)-2-[2-[4-[4-[2-(3-acetyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]phenoxy]phenyl]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethane with MolForge

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Launch Full Analysis

Related Compounds

2-Diphenylacetyl-5-(4-methoxy-benzyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
CID 10368357
[3-[(4-ethoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
CID 70685792
naphthalen-1-yl-[3-(phenoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70687909
naphthalen-1-yl-[3-[(4-phenylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70692109
[3-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
CID 70694153
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 7855163
naphthalen-1-yl-[3-[(4-propoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 60168098
[1-[(4-methoxyphenoxy)methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 71745862
2-Diphenylacetyl-5-(4-methoxy-phenyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid methyl ester
CID 10255071
(6S)-4-(4-methoxybenzoyl)-6-(2-phenylethyl)-1-[(4-phenylmethoxyphenyl)methyl]piperazin-2-one
CID 122600698
2-Diphenylacetyl-5-(4-methoxy-benzyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid methyl ester
CID 10413836
[1-[(4-ethoxyphenoxy)methyl]-6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-phenylphenyl)methanone
CID 137649691

Frequently Asked Questions

What is the IUPAC name of (1-cyclohexa-1,5-dien-1-yl-7-phenylheptan-4-yl) (3S)-2-[2-[4-[4-[2-(3-acetyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]phenoxy]phenyl]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethane?
The IUPAC name of (1-cyclohexa-1,5-dien-1-yl-7-phenylheptan-4-yl) (3S)-2-[2-[4-[4-[2-(3-acetyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]phenoxy]phenyl]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethane (CID 142043527) is (1-cyclohexa-1,5-dien-1-yl-7-phenylheptan-4-yl) (3S)-2-[2-[4-[4-[2-(3-acetyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]phenoxy]phenyl]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethane.
What is the SMILES notation for (1-cyclohexa-1,5-dien-1-yl-7-phenylheptan-4-yl) (3S)-2-[2-[4-[4-[2-(3-acetyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]phenoxy]phenyl]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethane?
The canonical SMILES for (1-cyclohexa-1,5-dien-1-yl-7-phenylheptan-4-yl) (3S)-2-[2-[4-[4-[2-(3-acetyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]phenoxy]phenyl]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethane is CC.CC(=O)C1Cc2ccccc2CN1C(=O)C(=O)c1ccc(Oc2ccc(C(=O)C(=O)N3Cc4ccccc4C[C@H]3C(=O)OC(CCCC3=CCCC=C3)CCCc3ccccc3)cc2)cc1.
What is the InChIKey of (1-cyclohexa-1,5-dien-1-yl-7-phenylheptan-4-yl) (3S)-2-[2-[4-[4-[2-(3-acetyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]phenoxy]phenyl]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethane?
The InChIKey is QDOPIHYAHBGMMQ-JNCAJMTQSA-N. The full InChI is InChI=1S/C56H54N2O8.C2H6/c1-38(59)50-34-43-20-8-10-22-45(43)36-57(50)54(62)52(60)41-26-30-48(31-27-41)65-49-32-28-42(29-33-49)53(61)55(63)58-37-46-23-11-9-21-44(46)35-51(58)56(64)66-47(24-12-18-39-14-4-2-5-15-39)25-13-19-40-16-6-3-7-17-40;1-2/h2,4-6,8-11,14-17,20-23,26-33,47,50-51H,3,7,12-13,18-19,24-25,34-37H2,1H3;1-2H3/t47?,50?,51-;/m0./s1.
What are the key properties of (1-cyclohexa-1,5-dien-1-yl-7-phenylheptan-4-yl) (3S)-2-[2-[4-[4-[2-(3-acetyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]phenoxy]phenyl]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethane?
(1-cyclohexa-1,5-dien-1-yl-7-phenylheptan-4-yl) (3S)-2-[2-[4-[4-[2-(3-acetyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]phenoxy]phenyl]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethane has a molecular weight of 913.12 g/mol, XLogP of 10.75, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexa-1,5-dien-1-yl-7-phenylheptan-4-yl) (3S)-2-[2-[4-[4-[2-(3-acetyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]phenoxy]phenyl]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate;ethane is sourced from PubChem (CID 142043527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).