[(2R,4aS,6S)-4a-(3-methoxyphenyl)-2-methyl-6-(phenylmethoxycarbonylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate

C30H39N2O5+ — CID 67669807

IUPAC[(2R,4aS,6S)-4a-(3-methoxyphenyl)-2-methyl-6-(phenylmethoxycarbonylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate
SMILESC=CC[N@@+]1(C)CC[C@@]2(c3cccc(OC)c3)C[C@@H](NC(=O)OCc3ccccc3)CCC2(OC(C)=O)C1
InChIInChI=1S/C30H38N2O5/c1-5-17-32(3)18-16-29(25-12-9-13-27(19-25)35-4)20-26(14-15-30(29,22-32)37-23(2)33)31-28(34)36-21-24-10-7-6-8-11-24/h5-13,19,26H,1,14-18,20-22H2,2-4H3/p+1/t26-,29-,30?,32-/m0/s1
InChIKeyISAVNJGFPQOFJR-KORMDVCPSA-O
MW507.65 g/mol
LogP4.75
Rot. Bonds8

About [(2R,4aS,6S)-4a-(3-methoxyphenyl)-2-methyl-6-(phenylmethoxycarbonylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate

[(2R,4aS,6S)-4a-(3-methoxyphenyl)-2-methyl-6-(phenylmethoxycarbonylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate (PubChem CID 67669807) has the molecular formula C30H39N2O5+ and a molecular weight of 507.65 g/mol. Its IUPAC name is [(2R,4aS,6S)-4a-(3-methoxyphenyl)-2-methyl-6-(phenylmethoxycarbonylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate.

Molecular Properties

Compound Name[(2R,4aS,6S)-4a-(3-methoxyphenyl)-2-methyl-6-(phenylmethoxycarbonylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate
PubChem CID67669807
Molecular FormulaC30H39N2O5+
Molecular Weight507.65 g/mol
Exact Mass507.29
IUPAC Name[(2R,4aS,6S)-4a-(3-methoxyphenyl)-2-methyl-6-(phenylmethoxycarbonylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate
SMILESC=CC[N@@+]1(C)CC[C@@]2(c3cccc(OC)c3)C[C@@H](NC(=O)OCc3ccccc3)CCC2(OC(C)=O)C1
InChIInChI=1S/C30H38N2O5/c1-5-17-32(3)18-16-29(25-12-9-13-27(19-25)35-4)20-26(14-15-30(29,22-32)37-23(2)33)31-28(34)36-21-24-10-7-6-8-11-24/h5-13,19,26H,1,14-18,20-22H2,2-4H3/p+1/t26-,29-,30?,32-/m0/s1
InChIKeyISAVNJGFPQOFJR-KORMDVCPSA-O
XLogP4.75
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.65
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,6S)-4a-(3-methoxyphenyl)-2-methyl-6-(phenylmethoxycarbonylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate?
The IUPAC name of [(2R,4aS,6S)-4a-(3-methoxyphenyl)-2-methyl-6-(phenylmethoxycarbonylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate (CID 67669807) is [(2R,4aS,6S)-4a-(3-methoxyphenyl)-2-methyl-6-(phenylmethoxycarbonylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate.
What is the SMILES notation for [(2R,4aS,6S)-4a-(3-methoxyphenyl)-2-methyl-6-(phenylmethoxycarbonylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate?
The canonical SMILES for [(2R,4aS,6S)-4a-(3-methoxyphenyl)-2-methyl-6-(phenylmethoxycarbonylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate is C=CC[N@@+]1(C)CC[C@@]2(c3cccc(OC)c3)C[C@@H](NC(=O)OCc3ccccc3)CCC2(OC(C)=O)C1.
What is the InChIKey of [(2R,4aS,6S)-4a-(3-methoxyphenyl)-2-methyl-6-(phenylmethoxycarbonylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate?
The InChIKey is ISAVNJGFPQOFJR-KORMDVCPSA-O. The full InChI is InChI=1S/C30H38N2O5/c1-5-17-32(3)18-16-29(25-12-9-13-27(19-25)35-4)20-26(14-15-30(29,22-32)37-23(2)33)31-28(34)36-21-24-10-7-6-8-11-24/h5-13,19,26H,1,14-18,20-22H2,2-4H3/p+1/t26-,29-,30?,32-/m0/s1.
What are the key properties of [(2R,4aS,6S)-4a-(3-methoxyphenyl)-2-methyl-6-(phenylmethoxycarbonylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate?
[(2R,4aS,6S)-4a-(3-methoxyphenyl)-2-methyl-6-(phenylmethoxycarbonylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate has a molecular weight of 507.65 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,6S)-4a-(3-methoxyphenyl)-2-methyl-6-(phenylmethoxycarbonylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate is sourced from PubChem (CID 67669807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).