ethyl (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[2-(pent-4-enoxycarbonylamino)hexanoyl]pyrrolidin-1-ium-1-carboxylate

C31H42N3O6+ — CID 123394095

IUPACethyl (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[2-(pent-4-enoxycarbonylamino)hexanoyl]pyrrolidin-1-ium-1-carboxylate
SMILESC=CCCCOC(=O)NC(CCCC)C(=O)[N+]1(C(=O)OCC)C[C@H](Oc2nccc3ccc(C=C)cc23)CC1C
InChIInChI=1S/C31H41N3O6/c1-6-10-12-18-39-30(36)33-27(13-11-7-2)29(35)34(31(37)38-9-4)21-25(19-22(34)5)40-28-26-20-23(8-3)14-15-24(26)16-17-32-28/h6,8,14-17,20,22,25,27H,1,3,7,9-13,18-19,21H2,2,4-5H3/p+1/t22?,25-,27?,34?/m1/s1
InChIKeyXVCBJGNGQBBCTO-PWSHVVIWSA-O
MW552.69 g/mol
LogP6.17
Rot. Bonds13

About ethyl (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[2-(pent-4-enoxycarbonylamino)hexanoyl]pyrrolidin-1-ium-1-carboxylate

ethyl (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[2-(pent-4-enoxycarbonylamino)hexanoyl]pyrrolidin-1-ium-1-carboxylate (PubChem CID 123394095) has the molecular formula C31H42N3O6+ and a molecular weight of 552.69 g/mol. Its IUPAC name is ethyl (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[2-(pent-4-enoxycarbonylamino)hexanoyl]pyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[2-(pent-4-enoxycarbonylamino)hexanoyl]pyrrolidin-1-ium-1-carboxylate
PubChem CID123394095
Molecular FormulaC31H42N3O6+
Molecular Weight552.69 g/mol
Exact Mass552.31
IUPAC Nameethyl (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[2-(pent-4-enoxycarbonylamino)hexanoyl]pyrrolidin-1-ium-1-carboxylate
SMILESC=CCCCOC(=O)NC(CCCC)C(=O)[N+]1(C(=O)OCC)C[C@H](Oc2nccc3ccc(C=C)cc23)CC1C
InChIInChI=1S/C31H41N3O6/c1-6-10-12-18-39-30(36)33-27(13-11-7-2)29(35)34(31(37)38-9-4)21-25(19-22(34)5)40-28-26-20-23(8-3)14-15-24(26)16-17-32-28/h6,8,14-17,20,22,25,27H,1,3,7,9-13,18-19,21H2,2,4-5H3/p+1/t22?,25-,27?,34?/m1/s1
InChIKeyXVCBJGNGQBBCTO-PWSHVVIWSA-O
XLogP6.17
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.69
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 ethyl (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[2-(pent-4-enoxycarbonylamino)hexanoyl]pyrrolidin-1-ium-1-carboxylate?
The IUPAC name of ethyl (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[2-(pent-4-enoxycarbonylamino)hexanoyl]pyrrolidin-1-ium-1-carboxylate (CID 123394095) is ethyl (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[2-(pent-4-enoxycarbonylamino)hexanoyl]pyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for ethyl (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[2-(pent-4-enoxycarbonylamino)hexanoyl]pyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for ethyl (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[2-(pent-4-enoxycarbonylamino)hexanoyl]pyrrolidin-1-ium-1-carboxylate is C=CCCCOC(=O)NC(CCCC)C(=O)[N+]1(C(=O)OCC)C[C@H](Oc2nccc3ccc(C=C)cc23)CC1C.
What is the InChIKey of ethyl (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[2-(pent-4-enoxycarbonylamino)hexanoyl]pyrrolidin-1-ium-1-carboxylate?
The InChIKey is XVCBJGNGQBBCTO-PWSHVVIWSA-O. The full InChI is InChI=1S/C31H41N3O6/c1-6-10-12-18-39-30(36)33-27(13-11-7-2)29(35)34(31(37)38-9-4)21-25(19-22(34)5)40-28-26-20-23(8-3)14-15-24(26)16-17-32-28/h6,8,14-17,20,22,25,27H,1,3,7,9-13,18-19,21H2,2,4-5H3/p+1/t22?,25-,27?,34?/m1/s1.
What are the key properties of ethyl (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[2-(pent-4-enoxycarbonylamino)hexanoyl]pyrrolidin-1-ium-1-carboxylate?
ethyl (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[2-(pent-4-enoxycarbonylamino)hexanoyl]pyrrolidin-1-ium-1-carboxylate has a molecular weight of 552.69 g/mol, XLogP of 6.17, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[2-(pent-4-enoxycarbonylamino)hexanoyl]pyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 123394095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).