(1R)-1-(3-ethenylisoquinolin-6-yl)ethanol;[(1R)-1-(7-ethenylnaphthalen-2-yl)ethyl] (3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate

C67H88Cl3N7O11 — CID 157179977

IUPAC(1R)-1-(3-ethenylisoquinolin-6-yl)ethanol;[(1R)-1-(7-ethenylnaphthalen-2-yl)ethyl] (3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate
SMILESC/C=C/CC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1)C(C)C.C=Cc1cc2cc([C@@H](C)O)ccc2cn1.C=Cc1ccc2ccc([C@@H](C)OC(=O)[C@@H]3CCCN(C(=O)[C@H](C)NC(=O)[C@@H](CC(=O)C/C=C/C)C(C)C)N3)cc2c1
InChIInChI=1S/C33H43N3O5.C21H32Cl3N3O5.C13H13NO/c1-7-9-11-28(37)20-29(21(3)4)31(38)34-22(5)32(39)36-17-10-12-30(35-36)33(40)41-23(6)26-16-15-25-14-13-24(8-2)18-27(25)19-26;1-5-6-8-15(28)11-16(13(2)3)18(29)25-14(4)19(30)27-10-7-9-17(26-27)20(31)32-12-21(22,23)24;1-3-13-7-12-6-10(9(2)15)4-5-11(12)8-14-13/h7-9,13-16,18-19,21-23,29-30,35H,2,10-12,17,20H2,1,3-6H3,(H,34,38);5-6,13-14,16-17,26H,7-12H2,1-4H3,(H,25,29);3-9,15H,1H2,2H3/b9-7+;6-5+;/t22-,23+,29-,30-;14-,16-,17-;9-/m001/s1
InChIKeyAOLNHTJPBLPCQW-UFEKTOBHSA-N
MW1273.84 g/mol
LogP11.31
Rot. Bonds24

About (1R)-1-(3-ethenylisoquinolin-6-yl)ethanol;[(1R)-1-(7-ethenylnaphthalen-2-yl)ethyl] (3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate

(1R)-1-(3-ethenylisoquinolin-6-yl)ethanol;[(1R)-1-(7-ethenylnaphthalen-2-yl)ethyl] (3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 157179977) has the molecular formula C67H88Cl3N7O11 and a molecular weight of 1273.84 g/mol. Its IUPAC name is (1R)-1-(3-ethenylisoquinolin-6-yl)ethanol;[(1R)-1-(7-ethenylnaphthalen-2-yl)ethyl] (3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

Compound Name(1R)-1-(3-ethenylisoquinolin-6-yl)ethanol;[(1R)-1-(7-ethenylnaphthalen-2-yl)ethyl] (3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate
PubChem CID157179977
Molecular FormulaC67H88Cl3N7O11
Molecular Weight1273.84 g/mol
Exact Mass1271.56
IUPAC Name(1R)-1-(3-ethenylisoquinolin-6-yl)ethanol;[(1R)-1-(7-ethenylnaphthalen-2-yl)ethyl] (3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate
SMILESC/C=C/CC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1)C(C)C.C=Cc1cc2cc([C@@H](C)O)ccc2cn1.C=Cc1ccc2ccc([C@@H](C)OC(=O)[C@@H]3CCCN(C(=O)[C@H](C)NC(=O)[C@@H](CC(=O)C/C=C/C)C(C)C)N3)cc2c1
InChIInChI=1S/C33H43N3O5.C21H32Cl3N3O5.C13H13NO/c1-7-9-11-28(37)20-29(21(3)4)31(38)34-22(5)32(39)36-17-10-12-30(35-36)33(40)41-23(6)26-16-15-25-14-13-24(8-2)18-27(25)19-26;1-5-6-8-15(28)11-16(13(2)3)18(29)25-14(4)19(30)27-10-7-9-17(26-27)20(31)32-12-21(22,23)24;1-3-13-7-12-6-10(9(2)15)4-5-11(12)8-14-13/h7-9,13-16,18-19,21-23,29-30,35H,2,10-12,17,20H2,1,3-6H3,(H,34,38);5-6,13-14,16-17,26H,7-12H2,1-4H3,(H,25,29);3-9,15H,1H2,2H3/b9-7+;6-5+;/t22-,23+,29-,30-;14-,16-,17-;9-/m001/s1
InChIKeyAOLNHTJPBLPCQW-UFEKTOBHSA-N
XLogP11.31
TPSA242.74 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001273.84
LogP ≤ 511.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (1R)-1-(3-ethenylisoquinolin-6-yl)ethanol;[(1R)-1-(7-ethenylnaphthalen-2-yl)ethyl] (3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-ethenylisoquinolin-6-yl)ethanol;[(1R)-1-(7-ethenylnaphthalen-2-yl)ethyl] (3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate?
The IUPAC name of (1R)-1-(3-ethenylisoquinolin-6-yl)ethanol;[(1R)-1-(7-ethenylnaphthalen-2-yl)ethyl] (3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate (CID 157179977) is (1R)-1-(3-ethenylisoquinolin-6-yl)ethanol;[(1R)-1-(7-ethenylnaphthalen-2-yl)ethyl] (3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate.
What is the SMILES notation for (1R)-1-(3-ethenylisoquinolin-6-yl)ethanol;[(1R)-1-(7-ethenylnaphthalen-2-yl)ethyl] (3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate?
The canonical SMILES for (1R)-1-(3-ethenylisoquinolin-6-yl)ethanol;[(1R)-1-(7-ethenylnaphthalen-2-yl)ethyl] (3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate is C/C=C/CC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1)C(C)C.C=Cc1cc2cc([C@@H](C)O)ccc2cn1.C=Cc1ccc2ccc([C@@H](C)OC(=O)[C@@H]3CCCN(C(=O)[C@H](C)NC(=O)[C@@H](CC(=O)C/C=C/C)C(C)C)N3)cc2c1.
What is the InChIKey of (1R)-1-(3-ethenylisoquinolin-6-yl)ethanol;[(1R)-1-(7-ethenylnaphthalen-2-yl)ethyl] (3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate?
The InChIKey is AOLNHTJPBLPCQW-UFEKTOBHSA-N. The full InChI is InChI=1S/C33H43N3O5.C21H32Cl3N3O5.C13H13NO/c1-7-9-11-28(37)20-29(21(3)4)31(38)34-22(5)32(39)36-17-10-12-30(35-36)33(40)41-23(6)26-16-15-25-14-13-24(8-2)18-27(25)19-26;1-5-6-8-15(28)11-16(13(2)3)18(29)25-14(4)19(30)27-10-7-9-17(26-27)20(31)32-12-21(22,23)24;1-3-13-7-12-6-10(9(2)15)4-5-11(12)8-14-13/h7-9,13-16,18-19,21-23,29-30,35H,2,10-12,17,20H2,1,3-6H3,(H,34,38);5-6,13-14,16-17,26H,7-12H2,1-4H3,(H,25,29);3-9,15H,1H2,2H3/b9-7+;6-5+;/t22-,23+,29-,30-;14-,16-,17-;9-/m001/s1.
What are the key properties of (1R)-1-(3-ethenylisoquinolin-6-yl)ethanol;[(1R)-1-(7-ethenylnaphthalen-2-yl)ethyl] (3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate?
(1R)-1-(3-ethenylisoquinolin-6-yl)ethanol;[(1R)-1-(7-ethenylnaphthalen-2-yl)ethyl] (3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 1273.84 g/mol, XLogP of 11.31, 24 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-ethenylisoquinolin-6-yl)ethanol;[(1R)-1-(7-ethenylnaphthalen-2-yl)ethyl] (3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-4-oxo-2-propan-2-yloct-6-enoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 157179977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).