[(2S,4aR,6S)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-hydroxyphenyl)-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate

C33H43Cl2N2O4+ — CID 67668619

IUPAC[(2S,4aR,6S)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-hydroxyphenyl)-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate
SMILESCC(=O)OC12CC[C@H](NC(=O)Cc3ccc(Cl)c(Cl)c3)C[C@@]1(c1cccc(O)c1)CC[N@+](CC(C)C)(CC1CC1)C2
InChIInChI=1S/C33H42Cl2N2O4/c1-22(2)19-37(20-24-7-8-24)14-13-32(26-5-4-6-28(39)17-26)18-27(11-12-33(32,21-37)41-23(3)38)36-31(40)16-25-9-10-29(34)30(35)15-25/h4-6,9-10,15,17,22,24,27H,7-8,11-14,16,18-21H2,1-3H3,(H-,36,39,40)/p+1/t27-,32+,33?,37-/m0/s1
InChIKeyBHIXMVIGCUHZJQ-GAAFHUDJSA-O
MW602.62 g/mol
LogP6.44
Rot. Bonds9

About [(2S,4aR,6S)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-hydroxyphenyl)-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate

[(2S,4aR,6S)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-hydroxyphenyl)-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate (PubChem CID 67668619) has the molecular formula C33H43Cl2N2O4+ and a molecular weight of 602.62 g/mol. Its IUPAC name is [(2S,4aR,6S)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-hydroxyphenyl)-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate.

Molecular Properties

Compound Name[(2S,4aR,6S)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-hydroxyphenyl)-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate
PubChem CID67668619
Molecular FormulaC33H43Cl2N2O4+
Molecular Weight602.62 g/mol
Exact Mass601.26
IUPAC Name[(2S,4aR,6S)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-hydroxyphenyl)-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate
SMILESCC(=O)OC12CC[C@H](NC(=O)Cc3ccc(Cl)c(Cl)c3)C[C@@]1(c1cccc(O)c1)CC[N@+](CC(C)C)(CC1CC1)C2
InChIInChI=1S/C33H42Cl2N2O4/c1-22(2)19-37(20-24-7-8-24)14-13-32(26-5-4-6-28(39)17-26)18-27(11-12-33(32,21-37)41-23(3)38)36-31(40)16-25-9-10-29(34)30(35)15-25/h4-6,9-10,15,17,22,24,27H,7-8,11-14,16,18-21H2,1-3H3,(H-,36,39,40)/p+1/t27-,32+,33?,37-/m0/s1
InChIKeyBHIXMVIGCUHZJQ-GAAFHUDJSA-O
XLogP6.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.62
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S,4aR,6S)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-hydroxyphenyl)-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate with MolForge

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Related Compounds

[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
[(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
[(4aS,6R,8aR)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 70339440
[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
N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide
CID 67668434
N-[(6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
CID 70340197
[(6S)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 70339172
N-[(6R)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
CID 70340620
N-[(2S,4aS,6R)-4a-(3-hydroxyphenyl)-2-methyl-2-(2-methylpropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide
CID 67668524
N-[(2R,4aR,6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide
CID 67670586
N-[(6R)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
CID 70338252
[(2R,4aS,6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate
CID 67670685

Frequently Asked Questions

What is the IUPAC name of [(2S,4aR,6S)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-hydroxyphenyl)-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate?
The IUPAC name of [(2S,4aR,6S)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-hydroxyphenyl)-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate (CID 67668619) is [(2S,4aR,6S)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-hydroxyphenyl)-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate.
What is the SMILES notation for [(2S,4aR,6S)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-hydroxyphenyl)-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate?
The canonical SMILES for [(2S,4aR,6S)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-hydroxyphenyl)-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate is CC(=O)OC12CC[C@H](NC(=O)Cc3ccc(Cl)c(Cl)c3)C[C@@]1(c1cccc(O)c1)CC[N@+](CC(C)C)(CC1CC1)C2.
What is the InChIKey of [(2S,4aR,6S)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-hydroxyphenyl)-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate?
The InChIKey is BHIXMVIGCUHZJQ-GAAFHUDJSA-O. The full InChI is InChI=1S/C33H42Cl2N2O4/c1-22(2)19-37(20-24-7-8-24)14-13-32(26-5-4-6-28(39)17-26)18-27(11-12-33(32,21-37)41-23(3)38)36-31(40)16-25-9-10-29(34)30(35)15-25/h4-6,9-10,15,17,22,24,27H,7-8,11-14,16,18-21H2,1-3H3,(H-,36,39,40)/p+1/t27-,32+,33?,37-/m0/s1.
What are the key properties of [(2S,4aR,6S)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-hydroxyphenyl)-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate?
[(2S,4aR,6S)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-hydroxyphenyl)-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate has a molecular weight of 602.62 g/mol, XLogP of 6.44, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aR,6S)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-hydroxyphenyl)-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate is sourced from PubChem (CID 67668619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).