prop-2-enyl (1S,3S)-3-(acetyloxymethyl)-1-[(1R)-1-amino-2-hydroxyethyl]-7-methoxy-6-methyl-8-prop-2-enoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C23H32N2O7 — CID 173466454

IUPACprop-2-enyl (1S,3S)-3-(acetyloxymethyl)-1-[(1R)-1-amino-2-hydroxyethyl]-7-methoxy-6-methyl-8-prop-2-enoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC=CCOC(=O)N1[C@H](COC(C)=O)Cc2cc(C)c(OC)c(OCC=C)c2[C@H]1[C@@H](N)CO
InChIInChI=1S/C23H32N2O7/c1-6-8-30-22-19-16(10-14(3)21(22)29-5)11-17(13-32-15(4)27)25(20(19)18(24)12-26)23(28)31-9-7-2/h6-7,10,17-18,20,26H,1-2,8-9,11-13,24H2,3-5H3/t17-,18-,20+/m0/s1
InChIKeyORZVRDMMWQTXHM-CMKODMSKSA-N
MW448.52 g/mol
LogP2.04
Rot. Bonds10

About prop-2-enyl (1S,3S)-3-(acetyloxymethyl)-1-[(1R)-1-amino-2-hydroxyethyl]-7-methoxy-6-methyl-8-prop-2-enoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

prop-2-enyl (1S,3S)-3-(acetyloxymethyl)-1-[(1R)-1-amino-2-hydroxyethyl]-7-methoxy-6-methyl-8-prop-2-enoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 173466454) has the molecular formula C23H32N2O7 and a molecular weight of 448.52 g/mol. Its IUPAC name is prop-2-enyl (1S,3S)-3-(acetyloxymethyl)-1-[(1R)-1-amino-2-hydroxyethyl]-7-methoxy-6-methyl-8-prop-2-enoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (1S,3S)-3-(acetyloxymethyl)-1-[(1R)-1-amino-2-hydroxyethyl]-7-methoxy-6-methyl-8-prop-2-enoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID173466454
Molecular FormulaC23H32N2O7
Molecular Weight448.52 g/mol
Exact Mass448.22
IUPAC Nameprop-2-enyl (1S,3S)-3-(acetyloxymethyl)-1-[(1R)-1-amino-2-hydroxyethyl]-7-methoxy-6-methyl-8-prop-2-enoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC=CCOC(=O)N1[C@H](COC(C)=O)Cc2cc(C)c(OC)c(OCC=C)c2[C@H]1[C@@H](N)CO
InChIInChI=1S/C23H32N2O7/c1-6-8-30-22-19-16(10-14(3)21(22)29-5)11-17(13-32-15(4)27)25(20(19)18(24)12-26)23(28)31-9-7-2/h6-7,10,17-18,20,26H,1-2,8-9,11-13,24H2,3-5H3/t17-,18-,20+/m0/s1
InChIKeyORZVRDMMWQTXHM-CMKODMSKSA-N
XLogP2.04
TPSA120.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze prop-2-enyl (1S,3S)-3-(acetyloxymethyl)-1-[(1R)-1-amino-2-hydroxyethyl]-7-methoxy-6-methyl-8-prop-2-enoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1S,3S)-3-(acetyloxymethyl)-1-[(1R)-1-amino-2-hydroxyethyl]-7-methoxy-6-methyl-8-prop-2-enoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of prop-2-enyl (1S,3S)-3-(acetyloxymethyl)-1-[(1R)-1-amino-2-hydroxyethyl]-7-methoxy-6-methyl-8-prop-2-enoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 173466454) is prop-2-enyl (1S,3S)-3-(acetyloxymethyl)-1-[(1R)-1-amino-2-hydroxyethyl]-7-methoxy-6-methyl-8-prop-2-enoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for prop-2-enyl (1S,3S)-3-(acetyloxymethyl)-1-[(1R)-1-amino-2-hydroxyethyl]-7-methoxy-6-methyl-8-prop-2-enoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for prop-2-enyl (1S,3S)-3-(acetyloxymethyl)-1-[(1R)-1-amino-2-hydroxyethyl]-7-methoxy-6-methyl-8-prop-2-enoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is C=CCOC(=O)N1[C@H](COC(C)=O)Cc2cc(C)c(OC)c(OCC=C)c2[C@H]1[C@@H](N)CO.
What is the InChIKey of prop-2-enyl (1S,3S)-3-(acetyloxymethyl)-1-[(1R)-1-amino-2-hydroxyethyl]-7-methoxy-6-methyl-8-prop-2-enoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is ORZVRDMMWQTXHM-CMKODMSKSA-N. The full InChI is InChI=1S/C23H32N2O7/c1-6-8-30-22-19-16(10-14(3)21(22)29-5)11-17(13-32-15(4)27)25(20(19)18(24)12-26)23(28)31-9-7-2/h6-7,10,17-18,20,26H,1-2,8-9,11-13,24H2,3-5H3/t17-,18-,20+/m0/s1.
What are the key properties of prop-2-enyl (1S,3S)-3-(acetyloxymethyl)-1-[(1R)-1-amino-2-hydroxyethyl]-7-methoxy-6-methyl-8-prop-2-enoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
prop-2-enyl (1S,3S)-3-(acetyloxymethyl)-1-[(1R)-1-amino-2-hydroxyethyl]-7-methoxy-6-methyl-8-prop-2-enoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 2.04, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1S,3S)-3-(acetyloxymethyl)-1-[(1R)-1-amino-2-hydroxyethyl]-7-methoxy-6-methyl-8-prop-2-enoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 173466454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).