methyl (E)-3-[2-(cyclopropylmethyl)-6-formamido-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-2-methylprop-2-enoate

C28H38N2O5 — CID 144643717

IUPACmethyl (E)-3-[2-(cyclopropylmethyl)-6-formamido-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C/C1=C(NC=O)CC2(c3cc(OC)ccc3C)CCN(CC3CC3)C(C)C2(O)C1
InChIInChI=1S/C28H38N2O5/c1-18-6-9-23(34-4)13-24(18)27-10-11-30(16-21-7-8-21)20(3)28(27,33)14-22(25(15-27)29-17-31)12-19(2)26(32)35-5/h6,9,12-13,17,20-21,33H,7-8,10-11,14-16H2,1-5H3,(H,29,31)/b19-12+
InChIKeyFQAUKVRWRKGZTD-XDHOZWIPSA-N
MW482.62 g/mol
LogP3.39
Rot. Bonds8

About methyl (E)-3-[2-(cyclopropylmethyl)-6-formamido-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-2-methylprop-2-enoate

methyl (E)-3-[2-(cyclopropylmethyl)-6-formamido-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-2-methylprop-2-enoate (PubChem CID 144643717) has the molecular formula C28H38N2O5 and a molecular weight of 482.62 g/mol. Its IUPAC name is methyl (E)-3-[2-(cyclopropylmethyl)-6-formamido-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-2-methylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-(cyclopropylmethyl)-6-formamido-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-2-methylprop-2-enoate
PubChem CID144643717
Molecular FormulaC28H38N2O5
Molecular Weight482.62 g/mol
Exact Mass482.28
IUPAC Namemethyl (E)-3-[2-(cyclopropylmethyl)-6-formamido-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C/C1=C(NC=O)CC2(c3cc(OC)ccc3C)CCN(CC3CC3)C(C)C2(O)C1
InChIInChI=1S/C28H38N2O5/c1-18-6-9-23(34-4)13-24(18)27-10-11-30(16-21-7-8-21)20(3)28(27,33)14-22(25(15-27)29-17-31)12-19(2)26(32)35-5/h6,9,12-13,17,20-21,33H,7-8,10-11,14-16H2,1-5H3,(H,29,31)/b19-12+
InChIKeyFQAUKVRWRKGZTD-XDHOZWIPSA-N
XLogP3.39
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[2-(cyclopropylmethyl)-6-formamido-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-formyl-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-2-(oxan-4-ylmethyl)-3,4,5,6,7,8-hexahydro-1H-isoquinoline-6-carboxamide;methanamine
CID 144643823
2-(cyclopropylmethyl)-8a-hydroxy-7-(2-hydroxyethyl)-4a-(5-methoxy-2-methylphenyl)-1-methyl-1,3,4,5,7,8-hexahydroisoquinolin-6-one
CID 123696708
[(1R,4aS,6R,8aS)-2-(cyclopropylmethyl)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]methylurea
CID 126490783
(E)-3-[6-formamido-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1,2-dimethyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-N,N,2-trimethylprop-2-enamide
CID 144643738
(5aS,6R,9aR)-7-(cyclopropylmethyl)-5a-hydroxy-3-(methoxymethyl)-9a-(5-methoxy-2-methylphenyl)-6-methyl-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinolin-2-one
CID 144643706
3-benzoyl-7-(cyclopropylmethyl)-5a-hydroxy-9a-(5-methoxy-2-methylphenyl)-6-methyl-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinolin-2-one
CID 144643582
(1R,6S,8aS)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-2-(oxan-4-ylmethyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 126490795
N-carbamoyl-2-(cyclohexylmethyl)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline-6-carboxamide
CID 126490365
(4aS)-N-carbamoyl-2-(cyclopropylmethyl)-N-ethyl-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline-6-carboxamide
CID 144643769
8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-2-(oxan-4-ylmethyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 123154170
(E)-3-[2-(cyclopropylmethyl)-6-formamido-4a-(5-hydroxy-2-methylphenyl)-1-methyl-1,3,4,5,8,8a-hexahydroisoquinolin-7-yl]-N-heptan-4-yl-N,2-dimethylprop-2-enamide
CID 144643570
(1R,9R,10S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carbaldehyde
CID 90231113

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-(cyclopropylmethyl)-6-formamido-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-2-methylprop-2-enoate?
The IUPAC name of methyl (E)-3-[2-(cyclopropylmethyl)-6-formamido-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-2-methylprop-2-enoate (CID 144643717) is methyl (E)-3-[2-(cyclopropylmethyl)-6-formamido-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-2-methylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-(cyclopropylmethyl)-6-formamido-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-2-methylprop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-(cyclopropylmethyl)-6-formamido-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-2-methylprop-2-enoate is COC(=O)/C(C)=C/C1=C(NC=O)CC2(c3cc(OC)ccc3C)CCN(CC3CC3)C(C)C2(O)C1.
What is the InChIKey of methyl (E)-3-[2-(cyclopropylmethyl)-6-formamido-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-2-methylprop-2-enoate?
The InChIKey is FQAUKVRWRKGZTD-XDHOZWIPSA-N. The full InChI is InChI=1S/C28H38N2O5/c1-18-6-9-23(34-4)13-24(18)27-10-11-30(16-21-7-8-21)20(3)28(27,33)14-22(25(15-27)29-17-31)12-19(2)26(32)35-5/h6,9,12-13,17,20-21,33H,7-8,10-11,14-16H2,1-5H3,(H,29,31)/b19-12+.
What are the key properties of methyl (E)-3-[2-(cyclopropylmethyl)-6-formamido-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-2-methylprop-2-enoate?
methyl (E)-3-[2-(cyclopropylmethyl)-6-formamido-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-2-methylprop-2-enoate has a molecular weight of 482.62 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-(cyclopropylmethyl)-6-formamido-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-2-methylprop-2-enoate is sourced from PubChem (CID 144643717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).