ethyl (2S)-2-(7-iodo-4,4,5,8-tetramethyl-3-methylidene-2-pentan-2-yl-1H-isoquinolin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetate

C27H42INO3 — CID 129195060

IUPACethyl (2S)-2-(7-iodo-4,4,5,8-tetramethyl-3-methylidene-2-pentan-2-yl-1H-isoquinolin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESC=C1N(C(C)CCC)Cc2c(C)c(I)c([C@H](OC(C)(C)C)C(=O)OCC)c(C)c2C1(C)C
InChIInChI=1S/C27H42INO3/c1-12-14-16(3)29-15-20-17(4)23(28)21(18(5)22(20)27(10,11)19(29)6)24(25(30)31-13-2)32-26(7,8)9/h16,24H,6,12-15H2,1-5,7-11H3/t16?,24-/m0/s1
InChIKeyMSBCYTKPRBXMHN-ODOSRFNGSA-N
MW555.54 g/mol
LogP7.12
Rot. Bonds7

About ethyl (2S)-2-(7-iodo-4,4,5,8-tetramethyl-3-methylidene-2-pentan-2-yl-1H-isoquinolin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-(7-iodo-4,4,5,8-tetramethyl-3-methylidene-2-pentan-2-yl-1H-isoquinolin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 129195060) has the molecular formula C27H42INO3 and a molecular weight of 555.54 g/mol. Its IUPAC name is ethyl (2S)-2-(7-iodo-4,4,5,8-tetramethyl-3-methylidene-2-pentan-2-yl-1H-isoquinolin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-(7-iodo-4,4,5,8-tetramethyl-3-methylidene-2-pentan-2-yl-1H-isoquinolin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID129195060
Molecular FormulaC27H42INO3
Molecular Weight555.54 g/mol
Exact Mass555.22
IUPAC Nameethyl (2S)-2-(7-iodo-4,4,5,8-tetramethyl-3-methylidene-2-pentan-2-yl-1H-isoquinolin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESC=C1N(C(C)CCC)Cc2c(C)c(I)c([C@H](OC(C)(C)C)C(=O)OCC)c(C)c2C1(C)C
InChIInChI=1S/C27H42INO3/c1-12-14-16(3)29-15-20-17(4)23(28)21(18(5)22(20)27(10,11)19(29)6)24(25(30)31-13-2)32-26(7,8)9/h16,24H,6,12-15H2,1-5,7-11H3/t16?,24-/m0/s1
InChIKeyMSBCYTKPRBXMHN-ODOSRFNGSA-N
XLogP7.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.54
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-(7-iodo-4,4,5,8-tetramethyl-3-methylidene-2-pentan-2-yl-1H-isoquinolin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(7-iodo-4,4,5,8-tetramethyl-3-methylidene-2-pentan-2-yl-1H-isoquinolin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl (2S)-2-(7-iodo-4,4,5,8-tetramethyl-3-methylidene-2-pentan-2-yl-1H-isoquinolin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetate (CID 129195060) is ethyl (2S)-2-(7-iodo-4,4,5,8-tetramethyl-3-methylidene-2-pentan-2-yl-1H-isoquinolin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl (2S)-2-(7-iodo-4,4,5,8-tetramethyl-3-methylidene-2-pentan-2-yl-1H-isoquinolin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl (2S)-2-(7-iodo-4,4,5,8-tetramethyl-3-methylidene-2-pentan-2-yl-1H-isoquinolin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetate is C=C1N(C(C)CCC)Cc2c(C)c(I)c([C@H](OC(C)(C)C)C(=O)OCC)c(C)c2C1(C)C.
What is the InChIKey of ethyl (2S)-2-(7-iodo-4,4,5,8-tetramethyl-3-methylidene-2-pentan-2-yl-1H-isoquinolin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is MSBCYTKPRBXMHN-ODOSRFNGSA-N. The full InChI is InChI=1S/C27H42INO3/c1-12-14-16(3)29-15-20-17(4)23(28)21(18(5)22(20)27(10,11)19(29)6)24(25(30)31-13-2)32-26(7,8)9/h16,24H,6,12-15H2,1-5,7-11H3/t16?,24-/m0/s1.
What are the key properties of ethyl (2S)-2-(7-iodo-4,4,5,8-tetramethyl-3-methylidene-2-pentan-2-yl-1H-isoquinolin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl (2S)-2-(7-iodo-4,4,5,8-tetramethyl-3-methylidene-2-pentan-2-yl-1H-isoquinolin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 555.54 g/mol, XLogP of 7.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(7-iodo-4,4,5,8-tetramethyl-3-methylidene-2-pentan-2-yl-1H-isoquinolin-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 129195060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).