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

C29H37N2O5+ — CID 67668448

IUPAC[3-[(2R,4aS,6S)-8a-hydroxy-2-methyl-6-(phenylmethoxycarbonylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate
SMILESC=CC[N@@+]1(C)CC[C@@]2(c3cccc(OC(C)=O)c3)C[C@@H](NC(=O)OCc3ccccc3)CCC2(O)C1
InChIInChI=1S/C29H36N2O5/c1-4-16-31(3)17-15-28(24-11-8-12-26(18-24)36-22(2)32)19-25(13-14-29(28,34)21-31)30-27(33)35-20-23-9-6-5-7-10-23/h4-12,18,25,34H,1,13-17,19-21H2,2-3H3/p+1/t25-,28-,29?,31-/m0/s1
InChIKeyCHCDGOLZKWXVCX-GVWMCRQSSA-O
MW493.62 g/mol
LogP4.10
Rot. Bonds7

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

[3-[(2R,4aS,6S)-8a-hydroxy-2-methyl-6-(phenylmethoxycarbonylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate (PubChem CID 67668448) has the molecular formula C29H37N2O5+ and a molecular weight of 493.62 g/mol. Its IUPAC name is [3-[(2R,4aS,6S)-8a-hydroxy-2-methyl-6-(phenylmethoxycarbonylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(2R,4aS,6S)-8a-hydroxy-2-methyl-6-(phenylmethoxycarbonylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate
PubChem CID67668448
Molecular FormulaC29H37N2O5+
Molecular Weight493.62 g/mol
Exact Mass493.27
IUPAC Name[3-[(2R,4aS,6S)-8a-hydroxy-2-methyl-6-(phenylmethoxycarbonylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate
SMILESC=CC[N@@+]1(C)CC[C@@]2(c3cccc(OC(C)=O)c3)C[C@@H](NC(=O)OCc3ccccc3)CCC2(O)C1
InChIInChI=1S/C29H36N2O5/c1-4-16-31(3)17-15-28(24-11-8-12-26(18-24)36-22(2)32)19-25(13-14-29(28,34)21-31)30-27(33)35-20-23-9-6-5-7-10-23/h4-12,18,25,34H,1,13-17,19-21H2,2-3H3/p+1/t25-,28-,29?,31-/m0/s1
InChIKeyCHCDGOLZKWXVCX-GVWMCRQSSA-O
XLogP4.10
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.62
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(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
benzyl N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]carbamate
CID 70336457
[3-[(2R,4aS,6R)-8a-methoxy-2-methyl-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate
CID 67668965
[(2R,4aS,6S)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-hydroxyphenyl)-2-methyl-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate
CID 67669821
N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide
CID 67669980
[3-[(4aS,6S,8aR)-8a-hydroxy-2-methyl-6-(6-phenylhexanoylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 70339012
[3-[8a-hydroxy-6-[methyl(phenylmethoxycarbonyl)amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 70339893
[3-[(2R,4aR,6R)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-methyl-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-4a-yl]phenyl] acetate
CID 67668144
[3-[(2S,4aR,6S)-8a-acetyloxy-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-(2-methylpropyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate
CID 67668436
[3-[(2S,4aR,6S)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-8a-methoxy-2-(2-methylpropyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate
CID 67670548
[3-[(4aS,6S,8aR)-6-benzamido-2-(cyclopropylmethyl)-8a-hydroxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 70341285
3-[(2R,4aS,6S)-8a-methoxy-2-methyl-6-(6-phenylhexylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenol
CID 67670800

Frequently Asked Questions

What is the IUPAC name of [3-[(2R,4aS,6S)-8a-hydroxy-2-methyl-6-(phenylmethoxycarbonylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate?
The IUPAC name of [3-[(2R,4aS,6S)-8a-hydroxy-2-methyl-6-(phenylmethoxycarbonylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate (CID 67668448) is [3-[(2R,4aS,6S)-8a-hydroxy-2-methyl-6-(phenylmethoxycarbonylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate.
What is the SMILES notation for [3-[(2R,4aS,6S)-8a-hydroxy-2-methyl-6-(phenylmethoxycarbonylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate?
The canonical SMILES for [3-[(2R,4aS,6S)-8a-hydroxy-2-methyl-6-(phenylmethoxycarbonylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate is C=CC[N@@+]1(C)CC[C@@]2(c3cccc(OC(C)=O)c3)C[C@@H](NC(=O)OCc3ccccc3)CCC2(O)C1.
What is the InChIKey of [3-[(2R,4aS,6S)-8a-hydroxy-2-methyl-6-(phenylmethoxycarbonylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate?
The InChIKey is CHCDGOLZKWXVCX-GVWMCRQSSA-O. The full InChI is InChI=1S/C29H36N2O5/c1-4-16-31(3)17-15-28(24-11-8-12-26(18-24)36-22(2)32)19-25(13-14-29(28,34)21-31)30-27(33)35-20-23-9-6-5-7-10-23/h4-12,18,25,34H,1,13-17,19-21H2,2-3H3/p+1/t25-,28-,29?,31-/m0/s1.
What are the key properties of [3-[(2R,4aS,6S)-8a-hydroxy-2-methyl-6-(phenylmethoxycarbonylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate?
[3-[(2R,4aS,6S)-8a-hydroxy-2-methyl-6-(phenylmethoxycarbonylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate has a molecular weight of 493.62 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R,4aS,6S)-8a-hydroxy-2-methyl-6-(phenylmethoxycarbonylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate is sourced from PubChem (CID 67668448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).