methyl N-[2-oxo-2-[2-[[4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-1-ium-1-ylidene]methyl]pyrrolidin-1-yl]-1-phenylethyl]carbamate

C30H35BN3O6+ — CID 123232805

IUPACmethyl N-[2-oxo-2-[2-[[4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-1-ium-1-ylidene]methyl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1/C=[N+]1\C=CC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21)c1ccccc1
InChIInChI=1S/C30H34BN3O6/c1-29(2)30(3,4)40-31(39-29)21-13-14-24-23(18-21)25(35)15-17-33(24)19-22-12-9-16-34(22)27(36)26(32-28(37)38-5)20-10-7-6-8-11-20/h6-8,10-11,13-15,17-19,22,26H,9,12,16H2,1-5H3/p+1/b33-19+
InChIKeyPCPPQGRTTRKWGN-HNSNBQBZSA-O
MW544.44 g/mol
LogP3.50
Rot. Bonds5

About methyl N-[2-oxo-2-[2-[[4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-1-ium-1-ylidene]methyl]pyrrolidin-1-yl]-1-phenylethyl]carbamate

methyl N-[2-oxo-2-[2-[[4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-1-ium-1-ylidene]methyl]pyrrolidin-1-yl]-1-phenylethyl]carbamate (PubChem CID 123232805) has the molecular formula C30H35BN3O6+ and a molecular weight of 544.44 g/mol. Its IUPAC name is methyl N-[2-oxo-2-[2-[[4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-1-ium-1-ylidene]methyl]pyrrolidin-1-yl]-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-oxo-2-[2-[[4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-1-ium-1-ylidene]methyl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
PubChem CID123232805
Molecular FormulaC30H35BN3O6+
Molecular Weight544.44 g/mol
Exact Mass544.26
IUPAC Namemethyl N-[2-oxo-2-[2-[[4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-1-ium-1-ylidene]methyl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1/C=[N+]1\C=CC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21)c1ccccc1
InChIInChI=1S/C30H34BN3O6/c1-29(2)30(3,4)40-31(39-29)21-13-14-24-23(18-21)25(35)15-17-33(24)19-22-12-9-16-34(22)27(36)26(32-28(37)38-5)20-10-7-6-8-11-20/h6-8,10-11,13-15,17-19,22,26H,9,12,16H2,1-5H3/p+1/b33-19+
InChIKeyPCPPQGRTTRKWGN-HNSNBQBZSA-O
XLogP3.50
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl N-[2-oxo-2-[2-[[4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-1-ium-1-ylidene]methyl]pyrrolidin-1-yl]-1-phenylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-oxo-2-[2-[[4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-1-ium-1-ylidene]methyl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[2-oxo-2-[2-[[4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-1-ium-1-ylidene]methyl]pyrrolidin-1-yl]-1-phenylethyl]carbamate (CID 123232805) is methyl N-[2-oxo-2-[2-[[4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-1-ium-1-ylidene]methyl]pyrrolidin-1-yl]-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[2-oxo-2-[2-[[4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-1-ium-1-ylidene]methyl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[2-oxo-2-[2-[[4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-1-ium-1-ylidene]methyl]pyrrolidin-1-yl]-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1/C=[N+]1\C=CC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21)c1ccccc1.
What is the InChIKey of methyl N-[2-oxo-2-[2-[[4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-1-ium-1-ylidene]methyl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?
The InChIKey is PCPPQGRTTRKWGN-HNSNBQBZSA-O. The full InChI is InChI=1S/C30H34BN3O6/c1-29(2)30(3,4)40-31(39-29)21-13-14-24-23(18-21)25(35)15-17-33(24)19-22-12-9-16-34(22)27(36)26(32-28(37)38-5)20-10-7-6-8-11-20/h6-8,10-11,13-15,17-19,22,26H,9,12,16H2,1-5H3/p+1/b33-19+.
What are the key properties of methyl N-[2-oxo-2-[2-[[4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-1-ium-1-ylidene]methyl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?
methyl N-[2-oxo-2-[2-[[4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-1-ium-1-ylidene]methyl]pyrrolidin-1-yl]-1-phenylethyl]carbamate has a molecular weight of 544.44 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-oxo-2-[2-[[4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-1-ium-1-ylidene]methyl]pyrrolidin-1-yl]-1-phenylethyl]carbamate is sourced from PubChem (CID 123232805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).