(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

C34H51N3O3 — CID 144643570

IUPAC(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
SMILESCCCC(CCC)N(C)C(=O)/C(C)=C/C1=C(NC=O)CC2(c3cc(O)ccc3C)CCN(CC3CC3)C(C)C2C1
InChIInChI=1S/C34H51N3O3/c1-7-9-28(10-8-2)36(6)33(40)24(4)17-27-18-31-25(5)37(21-26-12-13-26)16-15-34(31,20-32(27)35-22-38)30-19-29(39)14-11-23(30)3/h11,14,17,19,22,25-26,28,31,39H,7-10,12-13,15-16,18,20-21H2,1-6H3,(H,35,38)/b24-17+
InChIKeyWBFRYLVKDXYKOT-JJIBRWJFSA-N
MW549.80 g/mol
LogP6.23
Rot. Bonds12

About (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

(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 (PubChem CID 144643570) has the molecular formula C34H51N3O3 and a molecular weight of 549.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144643570
Molecular FormulaC34H51N3O3
Molecular Weight549.80 g/mol
Exact Mass549.39
IUPAC Name(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
SMILESCCCC(CCC)N(C)C(=O)/C(C)=C/C1=C(NC=O)CC2(c3cc(O)ccc3C)CCN(CC3CC3)C(C)C2C1
InChIInChI=1S/C34H51N3O3/c1-7-9-28(10-8-2)36(6)33(40)24(4)17-27-18-31-25(5)37(21-26-12-13-26)16-15-34(31,20-32(27)35-22-38)30-19-29(39)14-11-23(30)3/h11,14,17,19,22,25-26,28,31,39H,7-10,12-13,15-16,18,20-21H2,1-6H3,(H,35,38)/b24-17+
InChIKeyWBFRYLVKDXYKOT-JJIBRWJFSA-N
XLogP6.23
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.80
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 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

7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid
CID 123217052
(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
(5aR,6R)-7-(cyclopropylmethyl)-3-(1,3-dihydroisoindole-2-carbonyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinolin-2-one
CID 163596932
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
[(6R)-7-(cyclopropylmethyl)-2-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-1,2,5,5a,6,8,9,10-octahydropyrido[3,4-g]quinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 126489976
N-(1-amino-4-methyl-1-oxopentan-2-yl)-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide;ethane
CID 144643688
N-benzyl-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide;ethane
CID 144643632
(5aR,6R,9aS)-7-(cyclopropylmethyl)-3-[(5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-9a-(5-hydroxy-2-methylphenyl)-6-methyl-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinolin-2-one
CID 126489977
N-[2-[(4R)-1-(cyclopropylmethyl)-3-hydroxy-4-(5-hydroxy-2-methylphenyl)-2-methyl-3-propylpiperidin-4-yl]ethyl]formamide
CID 144643880
7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-4a,5,5a,6,8,9,10,10a-octahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid
CID 123526515
2-[(4aR)-7-(cyclopropylmethyl)-4a-(2-ethyl-5-hydroxyphenyl)-8-methyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]acetic acid
CID 126581632
(1S,9R,10S)-17-(cyclopropylmethyl)-4-hydroxy-12-(2-oxopropyl)-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 90222887

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC(CCC)N(C)C(=O)/C(C)=C/C1=C(NC=O)CC2(c3cc(O)ccc3C)CCN(CC3CC3)C(C)C2C1.
What is the InChIKey of (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?
The InChIKey is WBFRYLVKDXYKOT-JJIBRWJFSA-N. The full InChI is InChI=1S/C34H51N3O3/c1-7-9-28(10-8-2)36(6)33(40)24(4)17-27-18-31-25(5)37(21-26-12-13-26)16-15-34(31,20-32(27)35-22-38)30-19-29(39)14-11-23(30)3/h11,14,17,19,22,25-26,28,31,39H,7-10,12-13,15-16,18,20-21H2,1-6H3,(H,35,38)/b24-17+.
What are the key properties of (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?
(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 has a molecular weight of 549.80 g/mol, XLogP of 6.23, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 144643570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).